2021 Summer USTC CASTEP-MS Course Mid-Term Exam

1. Textbook describe a water molecule has H-O-H angle 104.5 degrees, carbon dioxide molecule has O=C=O angle 180 degrees. What is your prediction based on calculations ?

2. CO and N2, which has larger bond energy ? CO is always more reactive, isn't there ontradictive ?

3. SiC and GaN are 3rd generation semiconductors. Predict the gaps are direct or indirect e and the gap values. (Note : Second generation seiconductors include GaAs and InP, whereas first generation Si and Ge)

4. Ni has smaller magnetic moment than Fe, is that because the former form fcc structure ? Use simulation method to prove it.

5. Monolinic VO2 (structure downloadabe from "Teaching Resource" web link) is an insulator, try to predict its band dgap value.