Exam USTC CASTEP-MS 2018 Summer

(Exam time 120 minutes)

1. Use a non-local exchange series (hybrid) E_XC functional to predict the band gap of Si.

2. Use PDOS to analyse alpha-quartz (SiO₂) and find which atom play important role in optical properties.

3. which phonon mode makes single layer silicene unstable to form ideal flat plane like single layer graphene ?

4. Find the isomerization energy barrier for CH₃CH₂O turning into CH₂CHOH.

5. Why is gold yellow ? How to prove it computationally ? (No need to perform actual calculation.)