Intermolecular interaction effect on the inelastic electron tunneling spectroscopy of bi-octane-monothiol junctions

被引：1
|
作者：
Leng, Jiancai [1 ]
Zhao, Liyun [1 ]
Zhang, Yujin [2 ]
Ma, Hong [2 ]
机构：
[1] Qilu Univ Technol, Sch Sci, Jinan 250353, Peoples R China
[2] Shandong Normal Univ, Sch Phys & Elect, Jinan 250014, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2017年 / 667卷
基金：
中国国家自然科学基金;
关键词：
Density functional theory; Inelastic electron tunneling spectroscopy; Bi-octane-monothiol junctions; Intermolecular interaction; Coupling energy; MOLECULAR JUNCTIONS; TRANSPORT; CHEMISTRY; SPECTRA; RULES;
D O I：
10.1016/j.cplett.2016.11.051
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The inelastic electron tunneling spectroscopy (IETS) of bi-octane-monothiol junctions is theoretically studied based on first-principles calculations. The results reveal that IETS is very sensitive to the vertical and lateral distance of the two molecules in the bimolecular junctions owing to the changes of interaction between the two molecules. It is further demonstrated that the transverse vibrational modes m(C-H) around 0.38 V will be triggered when the two molecules are close to each other and open a new path for electron tunneling. Our theoretical results provide new insight into understanding the origin of the IETS peaks around 0.38 V. (C) 2016 Elsevier B.V. All rights reserved.
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页码：124 / 128
页数：5
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