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Titolo:
An investigation of adatom bonding at metals by the electron localization function
Autore:
Bonini, N; Trioni, MI; Brivio, GP;
Indirizzi:
Univ Milan, Dipartimento Fis, Ist Nazl Fis Mat, I-20133 Milan, Italy Univ Milan Milan Italy I-20133 s, Ist Nazl Fis Mat, I-20133 Milan, Italy Univ Milan Bicocca, Dept Mat Sci, Ist Nazl Fis Mat, I-20125 Milan, Italy Univ Milan Bicocca Milan Italy I-20125 azl Fis Mat, I-20125 Milan, Italy
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 14, volume: 113, anno: 2000,
pagine: 5624 - 5631
SICI:
0021-9606(20001008)113:14<5624:AIOABA>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Soggetto:
DISSOCIATIVE ADSORPTION; TOPOLOGICAL ANALYSIS; SURFACE; CHEMISORPTION; DENSITY; SI; AG; AL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Bonini, N Univ Milan, Dipartimento Fis, Ist Nazl Fis Mat, Via Celoria 16, I-20133 Milan, Italy Univ Milan Via Celoria 16 Milan Italy I-20133 0133 Milan, Italy
Citazione:
N. Bonini et al., "An investigation of adatom bonding at metals by the electron localization function", J CHEM PHYS, 113(14), 2000, pp. 5624-5631

Abstract

In this article, within an ab initio density functional framework, we study the charge rearrangement in chemisorption of an isolated atom on a simplemetal surface described by jellium. We focus our attention on the electronlocalization function (ELF) and illustrate how this function can complement the total charge density contour plots for the understanding of chemisorption. The ELF of Li, Cl, Si, and Fe adatoms are discussed. In all such cases the ELF shows itself as a wealthier, more immediate and visually informative pattern of the charge rearrangement. By varying the atom-surface distance of Fe, the formation of the chemisorption bond and the role played by the majority and the minority spin populations are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)31238-7].

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Documento generato il 04/12/20 alle ore 09:48:40