Indexed on: 23 Jul '12Published on: 23 Jul '12Published in: Science China Physics, Mechanics & Astronomy
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 reconstruction of the Ag(111) substrate and the perpendicular distance between the Eu@C60 and Ag(111) surface is 2.06 Å, being shorter than that between C60 and Ag(111) surface by 0.05 Å. 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.