First-principle study of Mg adsorption on Si(111) surfaces
Ying Min-Ju(英敏菊)a)b)c), Zhang Ping(张平)d), and Du Xiao-Long(杜小龙)e)
a The Key Laboratory of Beam Technology and Material Modi¯cation of Ministry of Education, Beijing Normal University, Beijing 100875, China; b College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China; cBeijing Radiation Center, Beijing 100875, China; dLaboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; eBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Abstract We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.
Received: 22 April 2008
Revised: 11 September 2008
Accepted manuscript online:
PACS:
68.43.Bc
(Ab initio calculations of adsorbate structure and reactions)
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
