First-principles study of the alkali earth metal atoms adsorption on graphene》.pdfVIP

Applied Surface Science 356 (2015) 668–673 Contents lists available at ScienceDirect Applied Surface Science j o u rn al h o m e p a g e : w w w. elsev /locate/aps usc First-principles study of the alkali earth metal atoms adsorption on graphene Minglei Sun a , Wencheng Tang a,∗ , Qingqiang Ren b , Sake Wang c , JinYu d,e , Yanhui Du a , Yajun Zhang f a School of Mechanical Engineering, Southeast University, Nanjing 211189, Jiangsu, China b State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan, China c Department of Physics, Southeast University, Nanjing 210096, Jiangsu, China d School of Materials Science and Engineering, Southeast University, Nanjing 211189, Jiangsu, China e Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, Jiangsu, China f Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, Zhejiang, China a r t i c l e i n f o a b s t r a c t Article history: Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed Received 20 June 2015 graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between Received in revised form 8 August 2015 the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms Accepted 12 August 2015 adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond Available online 14 August 2015