Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

被引：218

作者：

Mercurio, G. ^{[1
]}

McNellis, E. R. ^{[3
]}

Martin, I. ^{[2
]}

Hagen, S. ^{[2
]}

Leyssner, F. ^{[2
]}

Soubatch, S. ^{[1
]}

Meyer, J. ^{[3
]}

Wolf, M. ^{[2
,3
]}

Tegeder, P. ^{[2
]}

Tautz, F. S. ^{[1
]}

Reuter, K. ^{[3
]}

机构：

[1] Forschungszentrum Julich, Inst Bio & Nanosyst 3, D-52425 Julich, Germany

[2] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 104卷 / 03期

关键词：

DENSITY-FUNCTIONAL THEORY; TERT-BUTYL-AZOBENZENE; COMPLEXES;

D O I：

10.1103/PhysRevLett.104.036102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We employ normal-incidence x-ray standing wave and temperature programed desorption spectroscopy to derive the adsorption geometry and energetics of the prototypical molecular switch azobenzene at Ag(111). This allows us to assess the accuracy of semiempirical correction schemes as a computationally efficient means to overcome the deficiency of semilocal density-functional theory with respect to long-range van derWaals (vdW) interactions. The obtained agreement underscores the significant improvement provided by the account of vdW interactions, with remaining differences mainly attributed to the neglect of electronic screening at the metallic surface.

引用

页数：4

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