Resistive and rectifying effects of pulling gold atoms at thiol-gold nanocontacts

被引：18

作者：

Batista, Ronaldo J. C.

Ordejon, Pablo

Chacham, Helio

Artacho, Emilio

机构：

[1] Univ Fed Minas Gerais, Dept Fis, ICEX, BR-30123970 Belo Horizonte, MG, Brazil

[2] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England

[3] UAB, Inst Ciencia Mat Barcelona, CSIC, E-08193 Barcelona, Spain

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.75.041402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes energetically favorable that Au atoms migrate to positions between the electrode surface and thiol terminations, with junction structures alternating between symmetric and asymmetric. As a result, the calculated IV curves alternate between rectifying and nonrectifying behaviors as the electrodes are pulled apart, which is consistent with recent experimental results.

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页数：4

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