Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (24): 2374-2378. Previous Articles     Next Articles


王文宁1, 叶向宇1, 李振华1, 范康年1, 徐伟2, 华中一2   

  1. 1. 复旦大学化学系, 上海市分子催化和创新材料重点实验室理论化学研究中心;
    2. 复旦大学材料系, 上海, 200433
  • 收稿日期:2004-04-22 修回日期:2004-07-14 出版日期:2004-12-28 发布日期:2014-02-17
  • 通讯作者: 范康年,;Tel:021-65643977.
  • 基金资助:

Study of Benzene Adsorption on Graphite DFT(001) Surface with General Gradient Approximation Functional PW91

WANG Wen-Ning1, YE Xiang-Yu1, LI Zhen-Hua1, FAN Kang-Nian1, XU Wei2, HUA Zhong-Yi2   

  1. 1. Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Center for Theoretical Chemical Physics;
    2. Department of Material Science, Fudan University, Shanghai 200433
  • Received:2004-04-22 Revised:2004-07-14 Online:2004-12-28 Published:2014-02-17

GGA exchange-correlation functional PW91 has been applied to our study of physisorption of benzene on graphite (001) surface under periodic boundary condition. Several adsorption conformations have been studied in our calculations. It was found that the interaction between adsorbates, i.e. benzene molecules, affects the adsorption energy considerably. The largest adsorption energies of parallel and perpendicular adsorption conformations were found in 3×4 and 2×4 supercells, respectively. Due to the greater interactions between benzene molecules in perpendicular adsorption conformations than the parallel, benzene molecules tend to adsorb perpendicularly on graphite surface under relatively high adsorption coverage.

Key words: benzene, graphite, physisorption, density functional theory(DFT), general gradient approximation (GGA)