Adsorption of Sn on the Ge(111)-(3 x 3) surface studied by ab initio density functional theory
Yükleniyor...
Tarih
2011
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-Blackwell
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We present detailed ab initio density functional calculations of equilibrium atomic geometry, electronic states, and chemical bonding for the adsorption of the elemental Sn atoms on the Ge(111)-(3 x 3) surface. Three different possible models: (i) IDA model (inequivalent-two-down Sn atoms), (ii) 1U2D model (one-up Sn atom, two-equivalent-down Sn atoms), and (iii) 2U1D model (two-up Sn atoms, one-down Sn atom) have been considered. From these three models, it has been found that the IDA and 1U2D models are energetically favorable than the third model. The energy difference between the IDA and 1U2D model is negligibly small. For the IDA model, the height difference between two down atoms in IDA model is significant. A total of three surface states originating from the Sn adatoms is determined. The results are in good agreement with the recent high-resolution photoemission and scanning tunneling microscopy experiments.
Açıklama
Anahtar Kelimeler
Adsorption, Density Functional Theory, Ge, Low Index Surfaces
Kaynak
Physica Status Solidi B-Basic Solid State Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
248
Sayı
9
