Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations

The structural stability of M/Ag(111)–3×3R30°  surface alloys is systematically investigated by using first-principles calculations, where M is a member of group III (B, Al, Ga, In, Tl), IV (C, Si, Ge, Sn, Pb), and V (N, P, As, Sb, Bi) elements. We focus on the corrugation parameter d which is deter...

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Bibliographic Details
Published inMaterials Vol. 13; no. 19; p. 4444
Main Authors Nur, Monika, Yamaguchi, Naoya, Ishii, Fumiyuki
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 07.10.2020
MDPI
Subjects
Alloys
Aluminum
Antimony
atomic radii
Atomic radius
Bismuth
Corrugation
First principles
first-principles calculation
Germanium
Lead
Mathematical models
Parameters
Silicon
Silver
Structural stability
Surface alloying
surface alloys
Tin
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Summary:The structural stability of M/Ag(111)–3×3R30°  surface alloys is systematically investigated by using first-principles calculations, where M is a member of group III (B, Al, Ga, In, Tl), IV (C, Si, Ge, Sn, Pb), and V (N, P, As, Sb, Bi) elements. We focus on the corrugation parameter d which is determined by the height of the M atom from the Ag atom in the plane of the top-most atom, and the relation between atomic radii and corrugations in M/Ag(111) is obtained. The tendencies of the corrugation parameter d can be understood by using a simple hard spherical atomic model. We introduce a new type of atomic radii determined by the corrugation in surface alloys, surface alloy atomic radii, which can be useful for rapid predictions of the structures of surface alloys, not only for M/Ag (111)–3×3R30° systems but also for other surface alloys.
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ISSN:1996-1944
1996-1944
DOI:10.3390/ma13194444