Journal Article

FZJ-2013-00604

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms

Müser, M. (Corresponding author)FZJ*

2012
Springer Berlin

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Please use a persistent id in citations: doi:10.1140/epjb/e2012-21081-8

Abstract: This work finds that different charge equilibration methods lead to qualitatively different responses of molecules and solids to an excess charge. The investigated approaches are the regular charge equilibration (QE), the atom-atom-charge transfer (AACT), and the split-charge equilibration (SQE) method. In QE, the hardness of molecules and the band gap of solids approaches zero at large particle numbers, affirming the claim that QE induces metallic behavior. AACT suffers from producing negative values of the hardness; moreover valence and conduction bands of solids cross. In contrast to these methods, SQE can reproduce the generic behavior of dielectric molecules or solids. Moreover, first quantitative results for the NaCl molecule are promising. The results derived in this work may have beneficial implications for the modeling of redox reactions. They reveal that by introducing formal oxidation states into force field-based simulations it will become possible to simulate redox reactions including non-equilibrium contact electrification, voltage-driven charging of galvanic cells, and the formation of zwitterionic molecules.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2012

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Database coverage:
; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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