固体表面化学的理论研究方法、模型和应用讲义.ppt

formaldehyde Formic acid b) ONIOM中最内层的C24簇 a) SWNT(10,0)片断 Sidewall functionalization by F and H (Bauschilicher, Chem. Phys. Lett. 322(2000) 237.) ONIOM(B3LYP:UFF) F atoms appear to favor bonding next to existing F atoms. Hydrogenation of the sidewall of SWNT is probably endothermic. Results: Sidewall Functionalization of SWNT by1,3-Dipolar Cycloadditions SWNT(5,5) 片断 ONIOM(B3LYP/6-31G*:AM1) Predicted Reaction Energies (kcal/mol) 1 2 3 1,3-DC of nitrile ylide with an olefin SWNT C2H4 (1,2) (2,3) HCNCH2 -45.2 -16.0 -72.1 HCNO -20.2 9.9 45.9 O3 -38.7 -6.3 -56.6 X. Lu et al., 1) J. Phys. Che