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

Science China(Physics,Mechanics & Astronomy) 2012年第9期55卷 1589-1593页

作者： ZHAO ZhiWei WANG Jing LIU Ying Department of Physics Hebei Normal Universityand Hebei Advanced Thin Film LaboratoryShijiazhuang 050016China National Key Laboratory for Materials Simulation and Design Beijing 100083China

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.

关键词： endohedral fullerene two-dimensional C60 domain magnetic organic molecule

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Surface geometry and magnetism of Eu@C60 monolayer on Ag（111）

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Science China(Physics,Mechanics & Astronomy) 2012年第9期Mechanics & Astronomy) .卷 1589-1593页

作者： ZHAO ZhiWei 1,2,WANG Jing 1,2 & LIU Ying 1,2*1 Department of Physics,Hebei Normal University,and Hebei Advanced Thin Film Laboratory,Shijiazhuang 050016,China 2 National Key Laboratory for Materials Simulation and Design,Beijing 100083,China

The surface geometry,electronic structure,and magnetism of Eu@C 60 monolayer absorbed on Ag(111) have been investigated within the framework of density functional *** Eu@C 60 monolayer has been constructed on Ag(111) substrate by one of the hexagon faces of C 60 downward and its mirror plane face parallel to Ag(111).The Eu@C 60 monolayer induces a reconstruction of the Ag(111) substrate and the perpendicular distance between the Eu@C 60 and Ag(111) surface is 2.06,being shorter than that between C 60 and Ag(111) surface by *** is no chemical bond formed between the Eu@C 60 and Ag(111),and only 0.55e transferred from Ag(111) to Eu@C 60.A large magnetic moment about 6.80 B per unit cell is found for Eu@C 60 /Ag(111) system.

关键词： endohedral fullerene two-dimensional C 60 domain magnetic organic molecule

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