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First principles study of Gallium atom adsorption on the alpha-AL2O3(0001) surface

Date

Authors

Yang, Rui

Rendell, Alistair

Publisher

American Chemical Society

Abstract

The adsorption of Ga atoms in low coverage on the Al-terminated α-Al2O3(0001) surface has been studied theoretically by using first principles periodic boundary condition (PBC) calculations within the framework of the generalized gradient approximation (

Keywords

Keywords: Adsorption; Alumina; Charge transfer; Oxygen; Surface phenomena; Chemical interactions; Generalized gradient approximation (GGA); Highest Occupied Molecular Orbital (HOMO); Surface state; Gallium

URI

http://hdl.handle.net/1885/31920

Collections

Open Access Research

Source

Journal of Physical Chemistry B

Type

Journal article

DOI

10.1021/jp057391u

Restricted until

2037-12-31

Downloads

File

Description

01_Yang_First_principles_study_of_2006.pdf (1.39 MB)