2^nd mini-test USTC 2016

(UV/Vis)

(1) Calculate and compare the refractive indeces diamond, cubic zirconia ZrO₂ and high cristobalite SiO₂ (you can find model in Materials Studio structure folder). Why cubic zirconia can mimic diamond ?

(Core-level)

(2) There are two phases, anatze and rutile, of TiO₂ , how to use EELS (Electron Energy Loss Spectroscopy) to distingush them ? Which element and which core-level make it easier tell the difference ?

 

(Phonon)

(3) Calculate phonon dispersion of flat siliscene, and analyze each gamma point phonon modes using animation. (Hint : when using default norm-conserving Si pseudopotential , length of a and b cell vectors are about 3.9 Anstroms.)

 

(Polarizability)

(4) Obtain low frequency dielectric constant of cubic HfO₂ at 400 cm-1 wave number. (the structure of cubic HfO₂ and high-cristolbalite are the same, with the lattice parameter of conventional cubic HfO₂ cell being 5.07 Angs.)

 

(IR / Raman)

(5) If the CH₄ concentration is too high, then chlorination procedure in faucet water factory tend to produce more CHCl₃ wich may cause cancer. What is the difference in IR spectra between these two molecules ?