Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional

Nicola Ferri, Robert A. Distasio, Alberto Ambrosetti, Roberto Car, Alexandre Tkatchenko

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Abstract

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.

Original languageEnglish (US)
Article number176802
JournalPhysical review letters
Volume114
Issue number17
DOIs
StatePublished - Apr 27 2015

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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