Ab initio study of Tl on Si(111)-(3x1) surface
Yükleniyor...
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-VCH Verlag GMBH
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
The surface reconstruction, (3x1), induced by Tl adsorption on a Si(111) surface has been studied using first-principles density-functional calculations within the generalized gradient approximation. Three different possible adsorption sites have been considered: 1/3 monolayer (ML) of Tl on the Si(111)(3x1) surface with (i) a T-4 site (directly above a second-layer Si atom), (ii) an H-3 site (this site is directly above a fourth-layer Si atom), and 2/3 ML of Tl adsorption on this surface in (iii) a T-4-H-3 site (one Tl atom on a T-4 site and the following one on an H-3 site). It is calculated that the T-4-H-3 site is more favorable than the other two. The stability of the Tl/Si(111)-(3x1) surface can be related to the amount of the Tl coverage and Si Si double bond. We also present the electronic band structures for the T-4-H-3 site as well as the corresponding charge-density plots. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Açıklama
Anahtar Kelimeler
Adsorption, Density Functional Theory, Low Index Surfaces, Silicon
Kaynak
Physica Status Solidi B-Basic Solid State Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
251
Sayı
8
