用GGA泛函方法研究苯分子在石墨(001)表面的吸附  

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

作　　者：王文宁[1] 叶向宇[1] 李振华[1] 范康年[1] 徐伟[2] 华中一[2] 

机构地区：[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,上海200433 [2]复旦大学材料系,上海200433

出　　处：《化学学报》2004年第24期2374-2378,共5页Acta Chimica Sinica

基　　金：国家自然科学基金 (No.2 0 1 0 30 0 2 );国家重点基础研究发展规划"973"项目 (No .2 0 0 3CB61 580 7);上海市科委重点基金 (No.0 2DJ1 4 0 2 3)资助项目

摘　　要：采用GGA近似的PW 91泛函 ,在周期性边界条件下 ,使用平面波基组和超软赝势 ,研究了一系列的苯分子在石墨表面的吸附构型 .我们发现苯分子之间的相互作用对苯在石墨表面的吸附能有较大影响 ,平行和垂直吸附构型分别在 3× 4和 2× 4超元胞中得到最大的吸附能 .由于垂直吸附的苯分子之间相互作用较强 ,因此在较大的覆盖度下 ,苯分子将倾向于垂直吸附在石墨的表面 .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 x 4 and 2 x 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.

关 键 词：泛函 吸附能 分子 基组 近似 赝势 构型 GGA 方法研究 相互作用 

分 类 号：O647.3[理学—物理化学]