单硫醇分子结的几何结构和电输运性质:压力效应与末端基团效应

胡伟; 李宗良; 马勇; 李英德; 王传奎

doi:10.7498/aps.60.017304

摘要

利用杂化密度泛函理论,研究了以甲基、醇基、羧基为末端基团的烷烃硫醇分子与金电极形成分子结的过程,得到了分子结的几何结构与外加压力的关系. 并在此基础上,利用弹性散射格林函数方法研究了烷烃硫醇分子的电输运性质. 研究结果表明,对于C11S分子来说,当两电极距离大于2.1 nm时,该分子结断裂;对于C11SOH和C10SCOOH来说,相应的分子结断裂的电极距离基本相同(2.15 nm). 在相同的外加压力(4.0 nN)下,C11

关键词:

Abstract

The hybrid density functional theory is used to study formation of the junction of alkanemonothiol molecules with different terminal groups. The relationship between geometric structures of the molecular junction and the external force is obtained. On the basis of the relationship, the electronic transport properties of the molecular junctions under different external forces are investigated using the elastic-scattering Green’s function method. The results show that the C11S molecular junction is broken when the distance of the two electrodes is larger than 2.1 nm. While for C11SOH and C10SCOOH molecular junctions, their critical distances are similarly 2.15 nm. Taking the same external force, we find that the C11S molecule has the largest conducting ability, and the C10SCOOH molecule has the smallest conducting ability. Furthermore, the conductance of the three molecular junctions is monotonically enhanced with the increase of the external force. The numerical results are consistent with the experimental findings qualitatively.

Keywords:

作者及机构信息

(1)山东师范大学物理与电子科学学院,济南 250014; (2)山东师范大学物理与电子科学学院,济南 250014;潍坊学院物理与电子科学学院,潍坊 261061

基金项目: 国家自然科学基金(批准号:10804064, 10974121)资助的课题.

Authors and contacts

(1)College of Physics and Electronics, Shandong Normal University, Jinan 250014, China; (2)College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;College of Physics and Electronics, Weifang University, Weifang 261061, China

参考文献

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[29]	Frisch M J, Trucks G N, Schlegel H B 2003 Gaussian 03, Revision D.1, Gaussian, Inc., Pittsburgh, PA
[30]	Jiang J, Wang C K, Luo Y 2005 QCME-V1.0 (Quantum Chemistry for Molecular Electronics), Royal Institute of Technology, Sweden

施引文献

[1]	Tao N J 2006 Nat. Nanotechnol. 1 173
[2]	Thijssen W H A, Djukic D, Otte A F, Bremmer R H, van Ruitenbeek J M 2006 Phys. Rev. Lett. 97 226806
[3]	Djukic D, Thygesen K S, Untiedt C, Smit R H M, Jacobsen K W, van Ruitenbeek J M 2005 Phys. Rev. B 71 161402
[4]	Jeremy M B, Moore H J, Lee TR,Kushmerick J G 2007 Nano Lett. 7 1364
[5]	Cui X D, Primak A, Zarate X, Tomfohr J, Sankey O F, Moore A L, Moore T A, Gust D, Harris G, Lindsay S M 2001 Science 294 571
[6]	Dadosh T, Gordin Y, Krahne R, Khivrich I, Mahalu D, Frydman V, Sperling J, Yacoby A, Israel B J 2005 Nature 436 677
[7]	Hu H L, Zhang K, Wang Z X, Wang X P 2006 Acta Phys. Sin. 55 1430 (in Chinese)[胡海龙、张琨、王振兴、王晓平 2006 55 1430]
[8]	Hu H L, Zhang K, Wang Z X, Kong T, Hu Y, Wang X P 2007 Acta Phys. Sin. 56 1674(in Chinese)[胡海龙、张琨、王振兴、孔涛、胡颖、王晓平 2007 56 1674]
[9]	Wang L G, Chen L, Yu D W, Li Y, Terence K S W 2007 Acta Phys. Sin. 56 6526 (in Chinese)[王利光、陈蕾、郁鼎文、李勇、Terence K. S. W. 2007 56 6526]
[10]	Chen Z J, Huang K, Long Y Z, Wan M X, Yin Z H 2009 Chin. Phys. B 18 298
[11]	Tian X Y, Xu X R, Xu Z, Yuan G C, Zhang F J, Zhao S L 2009 Chin. Phys. B 18 3568
[12]	Li Z L, Zou B, Yan X W, Wang C K 2007 Chin. Phys. 16 1434
[13]	Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148 (in Chinese)[夏蔡娟、房常峰、胡贵超、李冬梅、刘德胜、解士杰、赵明文 2008 57 3148]
[14]	Chen Y J, Zhao R G, Yang W S 2005 Acta Phys. Sin. 54 284 (in Chinese)[陈永军、赵汝光、杨威生 2005 54 284]
[15]	Venkataraman L, Klare J E, Tam I W, Nuckolis C, Hybertsen M S,Steigerwald M L 2006 Nano Lett. 6 458
[16]	Chen F, Li X, Hihath J, Huang Z, Tao N J 2006 J. Am. Chem.Soc. 128 15874
[17]	Hihath J, Tao N J 2008 Nanotechnology 19 265204
[18]	Li C, Pobelov I, Wandlowski T, Bagrets A, Arnold A, Evers F 2008 J. Am. Chem. Soc. 130 318
[19]	Li X, He J, Hihath J, Xu B, Lindsay S M, Tao N J 2006 J. Am. Chem. Soc. 128 2135
[20]	González M T, Wu S, Huber R, van der Molen S J, Schnenberger C, Calame M 2006 Nano Lett. 6 2238
[21]	Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D, Doerrer L H 2006 J. Phys. Chem. B 110 2462
[22]	Hybertsen M S, Venkataraman L, Klare J E, Whalley A C, Steigerwald M L, Nuckolls C 2008 J. Phys.: Condens. Matter 20 374115
[23]	Li X, He J, Hihath J, Xu B, Lindsay S M, Tao N J 2006 J. Am. Chem. Soc. 128 2135
[24]	Li H H, Li Y D, Wang C K 2002 Acta Phys. Sin. 51 1239 (in Chinese)[李红海、李英德、王传奎 2002 51 1239]
[25]	Cui X D, Zarate X, Tomfohr J, Sankey O F, Primak A, Moore A L, Moore T A, Gust D, Harris G, Lindsay S M 2002 Nanotechnology 13 5
[26]	Qiu M, Zhang Z H 2010 Acta Phys. Sin. 59 4162 (in Chinese)[邱明、张振华 2010 59 4162]
[27]	Park Y S, Whalley A C, Kamenetska M, Steigerwald M L, Hybertsen M S, Nuckolls C, Venkataraman L 2007 J. Am. Chem. Soc. 129 15768
[28]	Wang C K, Fu Y, Luo Y 2001 Phys. Chem. Chem. Phys. 3 5017
[29]	Frisch M J, Trucks G N, Schlegel H B 2003 Gaussian 03, Revision D.1, Gaussian, Inc., Pittsburgh, PA
[30]	Jiang J, Wang C K, Luo Y 2005 QCME-V1.0 (Quantum Chemistry for Molecular Electronics), Royal Institute of Technology, Sweden

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