引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1180次   下载 705 本文二维码信息
码上扫一扫!
分享到: 微信 更多
DFT Study on the Intermolecular Substrate-mediated Interaction Energy in the Self-assembly of Alkanethiols on Silver
Rong Xie1,2, Tian-jing He*1, Li He3, Dong-ming Chen1, Fan-chen Liu1
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/LanL1 MB 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), resvectively. 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 proportional 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.
Key words:  Self-assembled monolayer, Substrate-mediated interaction, Density functional theory, Alkanethiol
FundProject:
吸附分子间通过底物的作用能的密度泛函理论计算
谢蓉  ,何天敬*  ,Li He,陈东明  ,刘凡镇 
1.中国科学技术大学化学物理系,合肥,230026;2.中国科学技术大学电子技术与科学系,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
DOI:10.1360/cjcp2006.19(5).406.5
分类号: