C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

被引：55

作者：

Abad, E. ^{[1
]}

Dappe, Y. J. ^{[2
]}

Martinez, J. I. ^{[1
]}

Flores, F. ^{[1
]}

Ortega, J. ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, ES-28049 Madrid, Spain

[2] Univ Strasbourg, CNRS, Inst Phys & Chim Mat Strasbourg, UMR 7504, F-67034 Strasbourg, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 04期

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; LEVEL ALIGNMENT; METAL-SURFACES; BENZENE; 1ST-PRINCIPLES; STATES; GOLD;

D O I：

10.1063/1.3521271

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：

We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3521271]

引用

页数：8

共 47 条

[1] Charging energy, self-interaction correction and transport energy gap for a nanogap organic molecular junction [J].

Abad, E. ;

Gonzalez, C. ;

Ortega, J. ;

Flores, F. .

ORGANIC ELECTRONICS, 2010, 11 (02) :332-337

[2] Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces [J].

Abad, E. ;

Ortega, J. ;

Dappe, Y. J. ;

Flores, F. .

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2009, 95 (01) :119-124

[3]

ABAD E, PHYS REV B UNPUB

[4] van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510 [J].

Angyán, JG ;

Gerber, IC ;

Savin, A ;

Toulouse, J .

PHYSICAL REVIEW A, 2005, 72 (01)

[5]

[Anonymous], 1998, Handbook of Chemistry and Physics

[6] The interaction of C6H6 and C6H12 with noble metal surfaces:: Electronic level alignment and the origin of the interface dipole -: art. no. 184109 [J].

Bagus, PS ;

Hermann, K ;

Wöll, C .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (18)

[7] Exchangelike effects for closed-shell adsorbates:: Interface dipole and work function -: art. no. 096104 [J].

Bagus, PS ;

Staemmler, V ;

Wöll, C .

PHYSICAL REVIEW LETTERS, 2002, 89 (09) :961041-961044

[8] Optimized atomic-like orbitals for first-principles tight-binding molecular dynamics [J].

Basanta, M. A. ;

Dappe, Y. J. ;

Jelinek, P. ;

Ortega, J. .

COMPUTATIONAL MATERIALS SCIENCE, 2007, 39 (04) :759-766

[9] Van der Waals forces in the local-orbital density functional theory [J].

Basanta, MA ;

Dappe, YJ ;

Ortega, J ;

Flores, F .

EUROPHYSICS LETTERS, 2005, 70 (03) :355-361

[10] Barrier formation at organic interfaces in a Cu(100)-benzenethiolate-pentacene heterostructure [J].

Betti, M. G. ;

Kanjilal, A. ;

Mariani, C. ;

Vazquez, H. ;

Dappe, Y. J. ;

Ortega, J. ;

Flores, F. .

PHYSICAL REVIEW LETTERS, 2008, 100 (02)

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