| 分子和金表面相互作用的第一性原理研究 |
| |
| 引用本文： | 李红海,李英德,王彦华,王传奎.分子和金表面相互作用的第一性原理研究[J].原子核物理评论,2002,19(2):218-220. |
| |
| 作者姓名： | 李红海 李英德 王彦华 王传奎 |
| |
| 作者单位： | 山东师范大学物理系 |
| |
| 基金项目： | 山东省自然科学基金资助项目(Y2000A03); 山东省优秀中青年科学家奖励基金(1998)资助项目 |
| |
| 摘 要： | 从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...
|
| 关 键 词： | 化学吸附 分子电子学 相互作用能常数 |
| 文章编号： | 1007-4627(2002)02-0218-03 |
| 收稿时间： | 1900-01-01 |
| 修稿时间： | 2002年3月5日 |
First-principles Study of Interaction between Molecules and a Gold Surface |
| |
| Institution: | (Department of Physics; Shandong Normal University; Yantai 250014; China); |
| |
| Abstract: | By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels... |
| |
| Keywords: | |
| 本文献已被 维普 万方数据 等数据库收录！ |
| 点击此处可从《原子核物理评论》浏览原始摘要信息 |
| 点击此处可从《原子核物理评论》下载免费的PDF全文 |
