ProblemSets_2021
ProblemSets_2021
1. Consider an unit cell (parallelepiped) represented using the lengths of the three sides
(𝑎, 𝑏, 𝑐) and the angles between the sides (𝛼, 𝛽, 𝛾) as shown:
Show that the separation between the (ℎ𝑘𝑙) planes is given by:
2. Consider a material that has a BCC lattice. Let us assume that the material undergoes a
phase transition and one of the edges of the unit cell (say 𝑐 axis) gets longer than the
other two. This is a cubic to tetragonal transition. The basis atoms still remain at
1 1 1
(0,0,0) & (2 , 2 , 2) . Describe what effect this will have on the diffraction pattern. Will
some peaks disappear or appear?
Page 1 of 5
PH 517 : Analytical Techniques. (July 2021) Problem Set 01
3. Consider the hexagonal system of writing directions with four indices [ℎ𝑘𝑖𝑙] rather than
three indices [ℎ𝑘𝑙] .
A. Show that 𝑖 = ℎ + 𝑘.
B. Suppose you are given the direction [1 1 2̅ 0]. What are the six equivalent direction
in the 4 index system and the 3 index system?
C. Can you now explain why we often use the four index system even though one index
is redundant ?
4. Consider the (100) and (111) planes in face centered cubic (FCC) lattice with lattice
constant 𝑎. The (ℎ𝑘𝑙) values are written using the conventional cubic axes (𝑖̂ , 𝑗̂, 𝑘̂ ). It is
also possible to describe the same system using the primitive unit vectors given by
𝑎
⃗⃗⃗⃗
𝐴1 = (𝑖̂ + 𝑗̂)
2
𝑎
⃗⃗⃗⃗2 =
𝐴 (𝑗̂ + 𝑘̂ )
2
𝑎
⃗⃗⃗⃗
𝐴3 = (𝑘̂ + 𝑖̂)
2
A. What will be the new (𝐻𝐾𝐿) indices of the planes (100) and (111) ?
B. What would be the general form of the “missing reflections” in the primitive system ?
Page 2 of 5
PH 517 : Analytical Techniques. (July 2021) Problem Set 01
5. Given the following powder diffraction data, determine the lattice type and the lattice constant
after labelling all the peaks.
6. Analyse the following diffraction pattern and find out the type of lattice that can give rise
to the pattern. The X-ray wavelength used was 𝜆 = 1.5406 Å.
Page 3 of 5
PH 517 : Analytical Techniques. (July 2021) Problem Set 01
A) First construct a table and identify the ℎ𝑘𝑙 indices of the reflections.
B) Determine the lattice constant with reasoning.
C) From your list try to derive a conclusion about the lattice type with reasoning.
D) Can you make an educated guess about the location of the heavy atoms in the basis
from the intensity pattern of the lattice? (Notice that the first & some of the other
peaks are very weak. Does that give you a hint…..)
7. Consider the two sets of (𝑥, 𝑦) co-ordinates given in the two files
a. ListOfVertices01.dat
b. ListOfVertices02.dat
You may use any standard software like SciLab/MatLab/Mathematica/Octave/
GNUPlot etc. You can write your own C/Python/any other language code. The first
data set is trivial….but should help you to see if your codes etc are working correctly.
The credit will be for doing the second one correctly
Plot the points using any software of your choice. Try to find out what kind of
symmetry the set of points have in the following way:
A. In each case (a) and (b) what is the average nearest neighbor distance?
B. Make a plot of the pair distribution function 𝑔(𝑟) for 0 < 𝑟 < 10 with a
resolution of at least 0.1 units.
C. Calculate the structure factor 𝑆(𝑞 ) = ∑𝑛 exp[𝑖 𝑞 . ⃗⃗⃗
𝑟𝑛 ] for −4𝜋 < 𝑞𝑥 , 𝑞𝑦 <
4 𝜋 where ⃗⃗⃗
𝑟𝑛 runs over all the points in the list.
D. Plot | 𝑆(𝑞 )| as a 2D grayscale plot over the (𝑞𝑥 , 𝑞𝑦 ) range given. Adjust the
scales etc so that all the features are clearly visible. What can you say about the
symmetry of the two sets. Why is the range ± 4𝜋 given ? Make sure you have
about 1000 points along both the axes, otherwise the features may not show up
correctly!
8. This question is meant to guide you through a very simple model of a strained lattice and
the modification of the structure factor 𝑆(𝑞) resulting from this. Let us assume that a
material in its "bulk" form has a cubic lattice constant 𝑎. Suppose a thin film of this
material is deposited on a substrate due to which the lattice gets strained. We will ignore
the "in-plane" direction and consider the relaxation of the lattice constant in the vertical
direction only. So the problem is effectively reduced to a one-dimensional problem. Study
the figure carefully:
Page 4 of 5
PH 517 : Analytical Techniques. (July 2021) Problem Set 01
At the left the "free end" has the same lattice constant as the bulk, 𝑎. But the other end of
the chain of 𝑁 atoms is attached to the substrate and is "strained". It is forced to have a
lattice constant 𝑎 − 𝛿 . Assume that this relaxation happens linearly (from right to left)
A. Suppose the first atom at the left (free) end has a co-ordinate 𝑥 = 0. Write down the
co-ordinate 𝑥𝑛 , of the nth atom explicitly.
B. Now you need to calculate 𝑆(𝑞). This has to be done numerically as the series cannot
2𝜋
be summed explicitly in closed form. Obviously 𝑞 = is the reciprocal lattice
𝑎
vector. Now take 𝑁 = 100 and use any numerical calculation and plotting software
(Scilab/ Matlab/ Octave/ Gnuplot/ Mathematica/ Origin/ your own
C/Fortran/Python/Basic code/any other favourite of yours...) and make a plot of
𝜋 𝜋
|𝑆(𝑞)|2 vs 𝑞𝑎 for the range [2𝜋 − to 2𝜋 + ] for three values of the maximum
4 4
𝛿
lattice strain = 0, 0.01, 0.02 . Obviously this corresponds to the unstrained, 1%
𝑎
strain and 2% strain. Plot a figure, it should bring out the important features of the
strained and unstrained lattice clearly.
Page 5 of 5
Problem Sheet 2 (XRD) Analytical Techniques (July 2021)
1. Analyse the data below and estimate the average grain size of the particles making up the sample, by
using the Scherer formula. What is the likely reason the data from the crystal has split peaks?
(The data is from http://www.vanbokhoven.ethz.ch/education/XRDexercises)
2. Consider a typical drawing of an Ewald sphere/reciprocal lattice, for a cubic lattice (𝑎 = 5 Å).
Suppose on a piece of paper the dots appear 1 cm apart. What should be the width of each dot in
same drawing if the crystallite size is about 100nm (a typical value) and the drawing is made to
scale?
3. The figure shows the small angle X-ray reflectivity (𝜆 = 1.5406 Å) obtained from a thin film of
Ge1−x Snx alloy on a Ge substrate. Ignore the effect of the substrate. Calculate the approximate
thickness of the film. If 𝜃𝑐 denotes the critical angle for total external reflection, then the maxima
of the reflection (𝜃𝑚 ) are given by
2 2 2
𝜆 2
𝜃𝑚 − 𝜃𝑐 = 𝑚 ( )
2𝑑
Note that setting 𝜃𝑐 = 0 , reduces the expression to the simpler expression discussed in the class.
How much difference does this make? Estimate the surface roughness of the film.
1
7
10
6 0 0
10 TG=70 C, TGe=1200 C
5
10
Intensity (au)
4
10
3
10
2
10
1
10
0
10
-1
10
0 1 2 3 4 5 6
2
Figure 2 : X-ray reflectivity of a GeSn film (Problem 3). Data provided by S. Mahapatra & Krista R. The
data is given in the file SmallAngleXRR.txt.
4. A film of GeSn alloy has been grown on Ge which is on a Silicon substrate. The figure shows the diffraction
obtained from the sample. You are given the (004) and the (224) reflection data. The lattice constant of the
GeSn alloy is slightly different from Ge. It is also a little different in the in-plane (𝑎∥ ) and the perpendicular
direction (𝑎⊥ ) due to the effect of thee substrate.
a. Calculate this difference from the data, the lattice of Si, Ge and GeSn are all FCC.
(To compute the lattice constants correctly to 3 decimal places, you would need to read off the data from
the given origin file.)
b. Assume that the unit cell of GeSn distorts in such a way that the volume of the cell (when compared to
the bulk value) remains same. If that is the case what is the value of the bulk lattice constant of GeSn? The
bulk values are denoted by the superscript b.
c. Calculate a number for the degree of relaxation of the alloy film on the substrate, where relaxation is
defined as
∥ ∥
𝑎𝐺𝑒𝑆𝑛 − 𝑎𝐺𝑒
𝑅= 𝑏 𝑏
𝑎𝐺𝑒𝑆𝑛 − 𝑎𝐺𝑒
2
Figure 3 : (004) and (224) reflection of GeSn film (Data provided by S Mahapatra & Krista R.) The data are
given in the files HRXRD_004_reflection.txt and HRXRD_224_reflection.txt.
3
5. The figure below shows the XRD of a cubic powdered solid. The wavelength of X-ray used was 𝜆 =
1.54 Å. The 2𝜃 values for all the peaks are given below each peak. The highest intensity peak is
(311). Index all the peaks shown in this figure and find the lattice constant. Show all the calculations
clearly. Guess the Bravais lattice type for this structure?
𝑐𝑜𝑠 𝜃
6. A certain material was analysed by X ray diffraction after growth and the quantity 𝛽 𝜆
was plotted
sin 𝜃
against 𝜆
for a family of peaks. Here 𝛽 is the FWHM. From the given plot estimate the grain size of the
material. 𝜆 (Å) is the wavelength of the X-ray used.
4
Problem Sheet 3 (Electron Diffraction) Analytical Techniques (July 2021)
1. The figure gives the single crystal diffraction pattern of a material inside a carbon nanotube.
a) Given 𝑑 = 1.7723 Å, find the 𝑑 values corresponding to all the indexed spots. Compare with
some standard data and identify the material. Also find the lattice constant.
b) Find the angle between (200) and (111) and other similar pairs of planes and compare the values
with the standard results.
c) Which is the plane to which electron beam is normally incident in this experiment?
2. Calculate the radius of the first HOLZ ring for a material with planer spacing (parallel to the beam) of
0.6 nm when viewed in an instrument with camera constant 𝐿𝜆 = 3.0 × 10 m .
1
3. Consider the electron diffraction patterns obtained from a sample of Aluminium (FCC). In the two figures
the direction of incidence of the beam is given. The central spot is at the center of the pattern in each case.
a) Write down the index of the two spots marked with arrows, for the [001] case, explaining the logic.
b) Identify the family of plane giving rise to the six spots, marked with a circle, for the [111] case.
c) Which spots in the [001] case, are from the First order Laue zone (FOLZ). You may use the grid
points as (𝑥, 𝑦) co-ordinates to designate the spots.
d) Why do you see more number of spots in the [001] case?
2
4. The given schematic (left) is that of a single layer of Graphite (Graphene). The two unit vectors of the
direct lattice are denoted by the two arrows. The nearest neighbour distance is 𝑠 and the sides of the
hexagons are all equal. Also remember that the A and B sites are not equivalent. An electron beam
(wavelength 𝜆) is incident normally on this material. The figure on the right is the transmission electron
diffraction pattern obtained. Study the figure carefully and answer the following:
a) In terms of 𝑠 , write down the components of the two unit vectors 𝑎 ⃗ and 𝑎 ⃗ , using the 𝑥𝑦 axes
marked in the figure. Calculate the two reciprocal lattice vectors.
b) What should be the two ℎ𝑘𝑙 families (3 index system) giving the set (ring) of spots nearest to the
central spot ? Answer with reason, not guesses!
c) Index the six nearest spots in correct relative order. Then write the same indices in the four index (ℎ𝑘𝑖𝑙)
system.
d) If the camera constant ( 𝐿𝜆 , where 𝐿 is the distance from the sample to the screen ) of the electron
diffraction set up is 3 × 10 m what will be the radial distance of the nearest set of spots, if 𝑠 =
0.142 nm ?
3
j265
This appendix lists in Tables E.1–E.3 the most common lattice types and correspond-
ing lattice parameters of elemental crystals.
Crystal types are abbreviated as: bcc, body-centered cubic; cub, cubic; dia, diamond; fcc, face-centered
cubic; hex, hexagonal; mcl, monoclinic; ort, orthorhombic; rhl, rhombohedral; tcl, triclinic; tet, tetragonal.
Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists.
Klaus Hermann
Copyright Ó 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 978-3-527-41012-5
j Appendix E: Parameter Tables of Crystals
266
Table E.2 Lattice constants of face- and body-centered cubic single crystals.
Element a [Å ] Element a [Å ]
b) R bcc
1 ¼ a=2 ð1; 1; 1Þ; 2 ¼ a=2 ð1; 1; 1Þ;
R bcc 3 ¼ a=2 ð1; 1; 1Þ
Rbcc
1. The given figure (Fig 1) shows the XPS spectrum of a material obtained by using Al K
radiation in a vacuum of 10-9 mbar.
a) Identify all the elements present and all the peaks. You can use the datafile
(PeakIntelStd-2012.pdf) provided. You can also use some online database :
https://srdata.nist.gov/xps/EnergyTypeValSrch.aspx . But make sure you understand
what you are doing! You can ignore the small Carbon (1s) peak at 285 eV.
b) Which set of peaks may be significantly chemically shifted?
c) Try to calculate the relative concentrations of the significant atoms. Remember the area
under the peak is not a direct measure of the concentration, since not all electron states
will have identical cross sections for the process. The atomic percentage of the elements
concerned can be determined by dividing the peak area by the sensitivity factor and
expressing it as a fraction of the summation of all normalized intensities:
𝐼
(𝐹𝐴 )
𝑎𝑡𝑜𝑚𝑖𝑐 % 𝑜𝑓 [𝐴] = 𝐴 × 100
𝐼
∑
𝐹
Where I and F are integrated intensity (peak area) and sensitivity factor of the element
of interest from the tabulated values in the file.
P a g e | 1 / 10
Figure 1 Spectrum obtained with Al K-alpha line.
P a g e | 2 / 10
2. The next figures shows two Auger Electron Spectra (AES) and some relevant data.
a) Spectrum 1 (Figure 2) belongs to stainless steel (Containing Fe, Cr and Ni). Identify all
the Auger lines belonging to these elements and tabulate them. In the Table give the
observed energy, Standard values of energy and the peak to peak intensity. Calculate
the atomic concentration of these elements. Use the two given files:
AugerPrincipalEnergies.pdf
RelativeSensitivitiesOfAugerElectrons.pdf
P a g e | 3 / 10
Figure 2: AES of 304 Stainless Steel
P a g e | 4 / 10
Figure 3 : Auger Spectra of Gallium Phosphide
P a g e | 5 / 10
3. The data shows the UPS spectrum obtained from a single crystal Au (111) surface using a
He-I source (21.2 eV photon energy). Determine the work function of this crystal face of
Au. Can you comment on the peak structure seen here?
4. The next two figures give He-I UPS data for Pentacene. The second set has a -3V bias
applied to the sample. Using the energy of the photon, match the consistency of the two
data. The band gap of Penatacene is known to be 2.2 eV. Draw the schematic energy level
diagram of Penatcene, showing clearly vacuum level, Fermi level, work function, valence
band maximum, conduction band minimum, ionization potential and electron affinity.
P a g e | 6 / 10
5. A thin layer of a molecule on a metal surface is common in many devices today. As a
layer of molecule (Pentacene) gets adsorbed on the surface some charge transfer between
the metal and the molecular layer often takes place. This is almost similar to what happens
in a metal semiconductor contact. As a result a small interface dipole develops. Consider
a layer of Pentacene on a metal whose work function is measured to be 3.75 eV. The full
spectrum width is not shown here.
Successively higher amounts of pentacene was deposited and the UPS spectra recorded
after each step. The ionisation potential of Pentacene is 4.9V. Using the data shown,
construct the band alignment diagram of Pentacene on this metal. In particular, how large
is the interfacial dipole?
P a g e | 7 / 10
P a g e | 8 / 10
6. The figure shows the Ultraviolet Photoelectron Spectrum (UPS) of molecular Hydrogen obtained
by using UV radiation of 21.2 eV. The peaks are labelled and their positions are given in the table.
There are no peaks between 0 eV and the part of the spectrum shown.
From this data answer/analyse the following:
a) Which peak corresponds to the ionisation energy of the molecule (H2 → H2+ ) ?
b) What is the origin of the closely spaced set of peaks?
c) Estimate the approximate force constant of the “spring” holding the two H atoms together,
using the region around the highest peak. Given that the mass of a proton is 𝑚𝑝 = 1.67 ×
10−27 kg.
d) If you make a plot of the Δ𝐸 values (not the peak energy values) vs the index of the peaks,
you will get a straight line (almost) . Does this imply that the potential is harmonic? If you
extrapolate the straight line, it will hit Δ𝐸 = 0 at some point. What would be the physical
significance of that point?
P a g e | 9 / 10
7. The figure gives UPS spectra for three materials, using UV photon of energy 21.2 eV
a) Polycrystalline Au film
b) SiO2 : an insulator with a bandgap of 9.0 eV
c) Undoped GaN : a semiconductor with a bandgap of 3.4 eV
Explain very briefly why the width of the spectrum is smallest for SiO2?
What is the work function of the Au film?
If the GaN is now heavily n-doped, what would happen to the UPS spectra?
Where is the conduction band of SiO2 relative to the vacuum level?
(a) Au film
P a g e | 10 / 10
PH517 : Analytical Techniques Problem Set 5 July 2021
1. Consider a solid sample set up for a Nuclear Magnetic Resonance experiment. A resonance is found to be
approximately 1 kHz wide, which may be attributed to the dipole-dipole interaction between the nuclei.
The main magnetic field (~few Tesla) is applied along the z-axis.
a.) If the sample is now set spinning about the z-axis sufficiently fast (for the inter-particle vectors to be
averaged) how would you expect the width of the resonance to change?
b.) If the sample was set spinning, with the rotation axis pointing along x-axis, by approximately what
factor would you expect the resonance line to shrink?
2. Consider the three hydrogen-NMR spectra given in the figure (next page). All of them are from compounds
with the empirical formula C6 H14 O. The peak at zero ppm is a marker and not part of the signal from the
sample under study.
a.) First try to answer: What is the maximum number of carbon-carbon double bonds possible in the
structure?
b.) In which of the three (a,b,c) can the oxygen have a double bond with carbon?
c.) How many chemically different types of hydrogen atoms are there in (a), (b) & (c)?
d.) Finally construct the structural formulas consistent with the spectra for (a),(b) & (c). The final drawing
must be clear with no ambiguities.
1|Page
2|Page
PH517 (July 2021): Quiz 1
1. A certain element X and a binary compound Y Z both crystallise in a structure that can be described
by the cubic system.
The location of the basis atoms of X (w.r.t the cubic axes) are
A powder diffraction pattern for both X and Y Z are available to you and the atomic/ionic form
factors of Y and Z are sufficiently different.
(a) What would be the indices of the first six Bragg peaks for X and Y Z ?
(b) If the lattice constant is 5Å for both, and the wavelength of the x-ray used is 1.54 Å, at what
angle (2θ) would the first reflection appear in each case?
2. From the powder XRD data given in the figure, obtained by using x-rays with λ = 1.54Å
page 1 of 1
PH517 (July 2021): Midsem
1. The figure shows the standard definition of the angles Ω and 2θ, as used in X-ray diffraction.
Remember that Ω is the angle the beam makes with the surface of the crystal and 2θ is the angle
between the incident and diffracted beam. Suppose you have a crystal of silicon whose top face (on
which the beam is incident) is parallel to the 001 face. Remember the beam cannot come from the
bottom side of the crystal, neither can the detector go below the sample. Silicon has a cubic lattice
constant of a = 5.43Å and you are using X-ray with λ = 1.54Å.
(a) At what (Ω, 2θ) value would you get the (004) reflection?
(b) At what (Ω, 2θ) value would you get the (113) and (311) reflections ?
5+5=10 marks
2. The unit cell of two common salts N aCl and KCl can be taken to be a simple cubic cell with the
atoms situated at
N a+ /K + (0, 0, 0) (1/2, 1/2, 0) (1/2, 0, 1/2) (0, 1/2, 1/2)
Cl− (1/2, 0, 0) (0, 1/2, 0) (0, 0, 1/2) (1/2, 1/2, 1/2)
page 1 of 3
PH517 (July 2021): Midsem
The figure shows diffraction pattern from both. The atomic number of N a, Cl and K are 11, 17
and 19 respectively. Calculate explicitly the structure factor for the (111) reflection in the simplest
possible form and explain why the (111) reflection is (almost) absent in KCl. 3+2=5 marks
3. A film of GeSn alloy has been grown on Ge which is on a Silicon substrate. The figure shows the
diffraction obtained from the sample. You are given the (004) and the (224) reflection data. The
lattice constant of the GeSn alloy is slightly different from Ge. It is also a little different in the
in-plane (ak ) and the perpendicular direction (a⊥ ) due to the effect of these substrate. Calculate
this difference from the data, the lattice of Si, Ge and GeSn are all FCC. You need to compute the
lattice constants correctly to 3 decimal places.
(a) Assume that the unit cell of GeSn distorts in such a way that the volume of the cell (when
compared to the bulk value) remains same. If that is the case what is the value of the bulk
lattice constant of GeSn? The bulk values are denoted by the superscript b.
(b) Calculate a number for the degree of relaxation of the alloy film on the substrate, where
page 2 of 3
PH517 (July 2021): Midsem
relaxation is defined as
k k
aGeSn − aGe
R =
abGeSn − abGe
3+2=5 marks
4. Consider a simple cubic monoatomic material (X) with lattice constant a = 5Å . A thin slice of X
of thickness t = 50nm is cut so that the faces of the cube are parallel to its surface. This is set up
for transmission electron diffraction with an electron beam of wavelength λ = 0.005Å . The beam
is incident along the [001] direction. Estimate the number of spots in the zero order Laue zone
(ZOLZ) you may get, in the following way:
(a) State your logic clearly with a diagram. (Hint: Every reciprocal lattice point has a finite
extent.)
(b) Derive an algebraic expression. Then calculate a numerical value
2+3=5 marks
5. The following powder XRD pattern is given to you with the peaks (position and index) labelled.
Justify with reason (reasonably educated guesses are acceptable too :-) ) the lengths of the three
axes of the unit cell and the angles between them. The x-ray wavelength used is λ = 1.54Å
5 marks
page 3 of 3
PH517 (July 2021): Endsem
Section A has 10 questions of Numerical Answer Type, 2 marks each. You will need to enter
the calculated value in the box provided (in Moodle). In some cases the answer will have to be
exact, in some cases the fraction of marks you get will depend on the extent of error upto a limit
depending on the question. You do not need to upload your calculations, but you should keep them
with you. If required I will ask for that later on.
Section B has 3 questions of conventional Pen and Paper Type, 10 marks each. You will have
to upload scanned copies of your work in Moodle. You should show your calculation with diagrams
and upload the pdf copy of the page. Credit is for correct reasoning and calculation, no credit for
random guesses even if correct!
Section A
1. A certain material was analysed by X ray (λ = 1.54Å) diffraction after growth and the quantity
β cos θ/λ was plotted against sin θ/λ for a family of peaks. Here β is the FWHM. From the given
plot estimate the grain size of the material.
2. The phonon spectra of Ge is shown in the figure. From the figure calculate the wavenumber (in
cm−1 ) expected Raman line from a solid sample of Ge
page 1 of 8
PH517 (July 2021): Endsem
3. How many Hydrogen NMR (Nuclear Magnetic Resonance) peaks would you expect from the follow-
ing compound ? The white balls represent Hydrogen and the black balls represent Carbon.
4. The figure shows the energy dispersion E(k) of an electron in a one-dimensional lattice. What is
the physical momentum of an electron at the point marked C. Express your answer in units of h̄π/a.
page 2 of 8
PH517 (July 2021): Endsem
5. The figure below shows the X-ray diffraction data from α-F e , which is the stable phase of Iron at
room temperature. The indices are marked. The X-ray used has λ = 1.54Å. Calculate the cubic
lattice constant of Iron using the data. Read off reasonable approximate values from the plot for
calculation.
6. A molecule has (say) two hydrogens whose nuclei resonates at frequencies 42.0000 MHz and 42.0001 MHz
respectively in a magnetic field of B = 1 Tesla. They split each other’s signal by 15 Hz. If the
magnetic field is increased to B = 2 Tesla, what will be the new value of the splitting ?
7. The figure shows a conventional unit cell of a certain compound. The atoms are either at the
corner, or center or face-center of the the cube. How many atoms are there in one formula unit of
the compound ?
page 3 of 8
PH517 (July 2021): Endsem
8. The figure below shows the complete Photo emission spectrum (XPS) of an element. What is the
atomic number of this element? Do not go trying to look up a list blindly...look for obvious clues
before matching values.
9. A neutron has a de-Broglie wavelength of 2Å. What is its kinetic energy in mili-electron Volts
(meV)?
10. A sample of p-type Silicon has its acceptor level at 0.16eV above valence band and the bandgap is
1.1eV. Ultraviolet photoemission (UPS) data from this sample was taken using a photon energy of
21.2eV. From the given data determine the electron affinity of the sample. The two insets show the
two cut-off regions. You will need to read-off the values, no curve fitting etc are needed.
page 4 of 8
PH517 (July 2021): Endsem
Section B
11. Alcohols are formed from parent hydrocarbons by replacing one hydrogen atom with a –OH group.
The structural formula will be different depending on which hydrogen is being replaced. If the
carbon chain contains three or more carbons there would be different possible isomers depending
on the number of carbons present in the backbone. The figure shows proton NMR spectrum of two
alcohols formed from the parent compound C3 H8 (Propane).
(a) In each case draw the structural formula consistent with the spectrum, with clear reasoning.
The credit is entirely for the correct reasoning giving the association of the hydrogens with the
peaks - not random guesses!!
(b) What is the origin of the unsplit peak in each case?
(c) What is the ratio of the areas under the peaks marked (1,2,3,4) in figure (B)
(d) Suppose somehow the Hydrogen in the –OH group was replaced by its isotope Deuterium,
whose nucleus does not have any spin. What change would you expect in the spectrum?
(4+2+2+2=10 marks)
page 5 of 8
PH517 (July 2021): Endsem
page 6 of 8
PH517 (July 2021): Endsem
12. The given schematic (left) is that of a single layer of Graphite (Graphene). The two unit vectors
of the direct lattice are denoted by the two arrows. The nearest neighbour distance is s and the
sides of the hexagons are all equal. Also remember that the A and B sites are not equivalent.
An electron beam (wavelength λ) is incident normally on this material. The figure on the right is
the transmission electron diffraction pattern obtained. Study the figure carefully and answer the
following:
(a) In terms of s , write down the components of the two unit vectors a⃗1 and a⃗2 , using the xy
axes marked in the figure. Calculate the two reciprocal lattice vectors.
(b) What should be the two hkl families (3 index system) giving the set (ring) of spots nearest to
the central spot ? Answer with reason, not guesses!
(c) Index the six nearest spots in correct relative order. Then write the same indices in the four
index (hkil) system.
(d) If the camera constant ( Lλ , where L is the distance from the sample to the screen ) of the
electron diffraction set up is 3×10−12 m2 what will be the radial distance of the nearest set of
spots, if s = 0.142 nm ?
(2+3+3+2=10 marks)
page 7 of 8
PH517 (July 2021): Endsem
13. The figure shows a powder XRD pattern from a tetragonal material. Tetragonal means a = b̸=c
, α = β = γ = 90o . The material in question has a complicated basis, so some reflections may be
missing. However you can ignore that aspect.
(2+6+2=10 marks)
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