Formation of Ag nanowires on graphite stepped surfaces. A DFT study

被引：10

作者：

Ambrusi, Ruben E. ^{[1
,2
]}

Garcia, Silvana G. ^{[1
,2
]}

Pronsato, Maria E. ^{[3
,4
]}

机构：

[1] Univ Nacl Sur, Dept Ingn Quim, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[2] Inst Ing Electroquim & Corros INIEC, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[4] Univ Nacl Sur, CONICET, IFISUR, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

APPLIED SURFACE SCIENCE | 2015年 / 324卷

关键词：

Adatoms; Atom-solid interaction; Surface energy; Graphite; Silver; Density functional calculations; SCANNING-TUNNELING-MICROSCOPY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CLUSTERS; TRANSITION; ADATOMS; AU; NANOCLUSTERS; DEPOSITION; PRESSURE;

D O I：

10.1016/j.apsusc.2014.11.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the feasibility of obtaining silver nanowires on graphite stepped surfaces theoretically, using density functional theory calculations. Three layer slabs are used to model graphite surfaces with and without defects. Adsorption energies for Ag atoms on graphite surfaces were calculated showing the preference of Ag adatoms to locate on the steps, forming linear structures like nanowires. An analysis of the charge densities and projected densities of states for different structures is also performed. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：710 / 717

页数：8

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