期刊
APPLIED SURFACE SCIENCE
卷 356, 期 -, 页码 668-673出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2015.08.102
关键词
First-principles; Adsorption; Graphene; Alkali earth metal; Nanoelectronic
类别
资金
- National Science and Technology Major Project of the Ministry of Science and Technology of China [2012ZX04002-012]
Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage. (C) 2015 Elsevier B.V. All rights reserved.
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