气体分子(N_2,Cl_2)在石墨表面吸附的EHT研究

EHT Study of Gas Molecule (N_2, Cl_2) Chemisorphtion on Graphite Surface

基于集团模型电荷自洽的EHT(Extended Hückle Thory)方法在理论上对双原子气体分子(N2,Cl2)在石墨表面的吸附进行了计算分析。讨论了双原子气体分子的吸附位置、分子键的取向、公度和非公度问题,并和实验结果进行了比较。

Diatoomic molecule N2 and Cl2 adsorbed on graphite are studied by using the charge self-consistent Extended Hackle Theory. （EHT）. The structural properties, such as the adsorption site, orientation of the molecules, and the commensurate and incommensutate phases are discussed and compared with the experimerimental results.