摘要
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.
出处
《四川理工学院学报(自然科学版)》
CAS
2008年第1期100-102,共3页
Journal of Sichuan University of Science & Engineering(Natural Science Edition)
基金
四川理工学院院级科研项目(2006ZR005)
关键词
双原子分子
石墨
吸附
EHT
diatoomic molecule
graphite
chemisorption
EHT