Van der Waals interactions at surfaces by density functional theory using Wannier functions

被引：48

作者：

Silvestrelli, Pier Luigi ^{[1
]}

Benyahia, Karima

Grubisic, Sonja

Ancilotto, Francesco

Toigo, Flavio

机构：

[1] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 07期

关键词：

adsorbed layers; aluminium; argon; density functional theory; graphite; helium neutral atoms; hydrogen neutral molecules; van der Waals forces; Wannier functions; WETTING TRANSITIONS; RARE-GASES; ADSORPTION; ENERGIES; SYSTEMS; ARGON;

D O I：

10.1063/1.3077288

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：

The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surface-physics processes, where van der Waals interactions play a key role. Successful applications to the case of Ar on graphite and of Ar, He, and H-2 on the Al(100) surface are presented.

引用

页数：4

共 50 条

[21] Long-range van der Waals interactions in density functional theory
Alonso, J. A.
Mananes, A.
THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117 (04) : 467 - 472
[22] Van der Waals density functional theory with applications
Langreth, DC
Dion, M
Rydberg, H
Schröder, E
Hyldgaard, P
Lundqvist, BI
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101 (05) : 599 - 610
[23] van der Waals energies in density functional theory
Phys Rev Lett, 19 (4153):
[24] Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory
Pekoez, Rengin
Johnston, Karen
Donadio, Davide
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (38): : 20409 - 20416
[25] Accurate treatment of van der Waals interactions in density functional theory using dispersion correcting potentials
Torres, Edmanuel
DiLabio, Gino A.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
[26] Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
Prates Ramalho, Joao P.
Gomes, Jose R. B.
Illas, Francesc
RSC ADVANCES, 2013, 3 (32) : 13085 - 13100
[27] Van der Waals bonds in density-functional theory
Engel, E.
Hock, A.
Dreizler, R.M.
Physical Review A - Atomic, Molecular, and Optical Physics, 2000, 61 (03): : 325021 - 325025
[28] van der Waals interactions in density functional theory using Wannier functions: Improved C6 and C3 coefficients by a different approach (vol 85, 073101, 2012)
Ambrosetti, Alberto
Silvestrelli, Pier Luigi
PHYSICAL REVIEW B, 2013, 87 (03)
[29] Glycerol Adsorption on Platinum Surfaces: A Density Functional Theory Investigation with van der Waals Corrections
Tereshchuk, Polina
Chaves, Anderson S.
Da Silva, Juarez L. F.
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (28): : 15251 - 15259
[30] Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
Kannemann, Felix O.
Becke, Axel D.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (04) : 719 - 727

← 1 2 3 4 5 →