Article (Scientific journals)
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
Ferri, Nicola; DiStasio, Robert A. Jr; Ambrosetti, Alberto et al.
2015In PHYSICAL REVIEW LETTERS, 114 (17)
Peer reviewed
 

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Abstract :
[en] How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the structure stability, and electronic properties of molecular dimers and crystals. However, unexpectedly large effects were found in the binding energies distances, and electrostatic moments of highly polarizable alkali-metal dimers. Most importantly, vdW interactions induced complex and sizable electronic charge redistribution in the vicinity of metallic surfaces and at organic-metal interfaces. As a result, a substantial influence on the computed work functions was found, revealing a nontrivial connection between electrostatics and long-range electron correlation effects.
Disciplines :
Physics
Author, co-author :
Ferri, Nicola;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
DiStasio, Robert A. Jr;  Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
Ambrosetti, Alberto;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Car, Roberto;  Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
TKATCHENKO, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Title :
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
Publication date :
2015
Journal title :
PHYSICAL REVIEW LETTERS
ISSN :
0031-9007
Publisher :
AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, Unknown/unspecified
Volume :
114
Issue :
17
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
Commentary :
Article
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