Exploring how hydrogen at gold-sulfur interface affects spin transport in single-molecule junction

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成果类型：

期刊论文

作者：

Zeng, Jing*;Chen, Ke-Qiu*;Zhou, Yanhong

通讯作者：

Zeng, Jing;Chen, Ke-Qiu

作者机构：

[Zeng, Jing] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

[Chen, Ke-Qiu] Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.

[Zeng, Jing] Hunan Prov Key Lab Intelligent Informat Proc & Ap, Hengyang 421002, Peoples R China.

[Zhou, Yanhong] East China Jiao Tong Univ, Coll Sci, Nanchang 330013, Jiangxi, Peoples R China.

通讯机构：

[Zeng, Jing; Chen, Ke-Qiu] H

Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.

Hunan Prov Key Lab Intelligent Informat Proc & Ap, Hengyang 421002, Peoples R China.

语种：

英文

关键词：

transport properties;molecular electronic devices;gold-sulfur interface;density-functional theory;nonequilibrium Green's functions

期刊：

中国物理B

ISSN：

1674-1056

年：

2020

卷：

期：

页码：

088503

DOI：

10.1088/1674-1056/ab90f2

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11674092, 11804093, 61764005]; Natural Science Foundation of Hunan Province, ChinaNatural Science Foundation of Hunan Province [2019JJ40006]; Scientific Research Fund of the Education Department of Hunan Province, China [18B368]; Science and Technology Development Plan Project of Hengyang City, China [2018KJ121]; Science and Technology Plan Project of Hunan Province, China [2016TP1020]

机构署名：

本校为第一且通讯机构

院系归属：

物理与电子工程学院

摘要：

Very recently, experimental evidence showed that the hydrogen is retained in dithiol-terminated single-molecule junction under the widely adopted preparation conditions, which is in contrast to the accepted view [Nat. Chem. 11 351 (2019)]. However, the hydrogen is generally assumed to be lost in the previous physical models of single-molecule junctions. Whether the retention of the hydrogen at the gold-sulfur interface exerts a significant effect on the theoretical prediction of spin transport properties is an open question. Therefore, here in ...

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Exploring how hydrogen at gold-sulfur interface affects spin transport in single-molecule junction

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