| 吸附分子间通过底物的作用能的密度泛函理论计算 |
| |
| 引用本文： | 谢蓉,何天敬,Li He,陈东明,刘凡镇.吸附分子间通过底物的作用能的密度泛函理论计算[J].化学物理学报,2006,19(5):406-410. |
| |
| 作者姓名： | 谢蓉 何天敬 Li He 陈东明 刘凡镇 |
| |
| 作者单位： | 中国科学技术大学化学物理系，中国科学技术大学化学物理系，中国科学技术大学化学物理系，中国科学技术大学化学物理系 合肥 230026，合肥 230026，合肥 230026，合肥 230026 |
| |
| 摘 要： | 尝试用密度泛函理论B3LYP方法,计算研究了Ag(111)面上烷烃硫醇自组织单分子层中分子间通过底物的作用能(间接作用能)的大小,揭示了它与单体吸附能绝对值的正比关系,阐明了其物理本质．DFT的计算结果与以前提出的间接作用能的半经验表达式定性一致．
|
| 关 键 词： | 分子间作用力 自组织单分子层 DFT方法 烷烃硫醇 |
| 收稿时间： | 4/1/2005 12:00:00 AM |
DFT Study on the Intermolecular Substrate-mediated Interaction Energy in the Self-assembly of Alkanethiols on Silver |
| |
| Rong Xie,Tian-jing He,Li He,Dong-ming Chen and Fan-chen Liu.DFT Study on the Intermolecular Substrate-mediated Interaction Energy in the Self-assembly of Alkanethiols on Silver[J].Chinese Journal of Chemical Physics,2006,19(5):406-410. |
| |
| Authors: | Rong Xie Tian-jing He Li He Dong-ming Chen and Fan-chen Liu |
| |
| Institution: | [1]Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China [2]Department of Material Science and Engineering, Anhui Institute of Architecture and Industry, Hefei 230022, China [3]Department of Electronic Science and Technology, University of Science and Technology of China, Hefei 230027, China |
| |
| Abstract: | The B3LYP/LanL1MB and B3LYP/LanL2DZ methods for Ag atom in conjunction with the 6-31G(d) basis set for S, C and H atoms were used to optimize the geometries and calculate the energies for (SCH3)mAg20 (m=1-4), respectively. A single molecular adsorption energy of (SCH3)m (m=1-4) on Ag20 and the intermolecular substrate-mediated interaction energy were evaluated. The results revealed that there is a propor-tional relation between the single molecular adsorption energy and the substrate-mediated intermolecular interaction energy. The results qualitatively demonstrated the semi-empirical expression for the substratemediated interaction energy proposed previously by us is consistent with the results of the density functional theory. |
| |
| Keywords: | Self-assembled monolayer Substrate-mediated interaction Density functional theory Alkanethiol |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
