Exploring the T-[Theta] phase diagram of S adsorbed on Au(111) substrate on the [Theta] = 0.5 ML line

Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal (2 x [radical]3) un...

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Veröffentlicht in:	Journal of physics. Condensed matter 2013-01, Vol.25 (4), p.1-8
Hauptverfasser:	Gomez-Carrillo, S C, Bolcatto, P G
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Binding Condensed matter Expansion Molecular dynamics Molecular structure Sulfur Unit cell
Online-Zugang:	Volltext
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