2024 Final Exam

(1) Through the calculation of C-C bond order of ethan (H₃C-CH₃) and ethylene (H₂C=CH₂), predict the C-C bond order of a di-atomic molecule C₂.

(2) Ferromagnetic Fe has a higher magnetic moment (2.0 μB/atom) than Ni (0.6 μB/atom), is that due to the neturue of elements, or packing difference between bcc and fcc?

(3) What is the reason that silicene not possible to form a flat-planar structure? Please (computationally) prove your explanation.

(4) Calculate the birefringence of calcite (CaCO₃).

(5) Evaluate the worfunction change before and after CO molecule absorbed on W(111) surface.

(6) Obtain the .pot_fmt file of Si crystal.