Reference : Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic va...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/24974
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
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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 mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
2015
PHYSICAL REVIEW LETTERS
AMER PHYSICAL SOC
114
17
Yes (verified by ORBilu)
International
0031-9007
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[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.
http://hdl.handle.net/10993/24974
10.1103/PhysRevLett.114.176802
Article

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