Surface geometry and magnetism of Eu@C_(60) monolayer on Ag(111)

作     者：ZHAO ZhiWei WANG Jing LIU Ying 

作者机构：Department of PhysicsHebei Normal Universityand Hebei Advanced Thin Film LaboratoryShijiazhuang 050016China National Key Laboratory for Materials Simulation and DesignBeijing 100083China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学:物理学、力学、天文学(英文版))

年 卷 期：2012年第55卷第9期

页      面：1589-1593页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 10874039 and 11147172) support from the National Basic Research Program of China (Grant No. 2011CB606401) 

主　　题：endohedral fullerene two-dimensional C60 domain magnetic organic molecule 

摘      要：The surface geometry, electronic structure, and magnetism of Eu@C60 monolayer absorbed on Ag(111) have been investigated within the framework of density functional theory. The Eu@C60 monolayer has been constructed on Ag(111) substrate by one of the hexagon faces of C60 downward and its mirror plane face parallel to Ag(111). The Eu@C60 monolayer induces a recon- struction of the Ag(111) substrate and the perpendicular distance between the Eu@C60 and Ag(111) surface is 2.06 A, being shorter than that between C60 and Ag(lll) surface by 0.05A. There is no chemical bond formed between the Eu@C60 and Ag(111), and only 0.55e transferred from Ag(111) to Eu@C60. A large magnetic moment about 6.80/μB per unit cell is found for Eu@C60/Ag(111) system.