Methylthiolate induced vacancy formation on Au(1 1 1): a density functional theoretical study

Autor:	Hisakazu Nozoye, Yoshitada Morikawa, Chee Chin Liew
Rok vydání:	2002
Předmět:	Chemistry Surfaces and Interfaces Substrate (electronics) Condensed Matter Physics Molecular physics Surfaces Coatings and Films Transition metal Chemisorption Computational chemistry Vacancy defect Materials Chemistry Molecule Density functional theory Self-assembly Local-density approximation
Zdroj:	Surface Science. 514:389-393
ISSN:	0039-6028
Popis:	We have studied various possible molecular configurations of methylthiolate (MeS) adsorbed Au(111)c(4√3 × 2√3) surfaces using density functional theory within a generalized gradient approximation (GGA). Assuming unreconstructed substrate, four-chain models which have four crystallographically distinct molecules in a unit cell are less stable than a one-chain model, that is, a simple √3 × √3 structure, being inconsistent with experimental observations. From our GGA calculations, we point out a possibility of vacancy formation in the first Au layer of MeS adsorbed Au(111) surfaces.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::123a8f0853364e946d85adbd595afb5f https://doi.org/10.1016/s0039-6028(02)01657-6 Zobrazit plný text záznamu Full Text from ScienceDirect