Ab initio investigations of the charge transport properties of endohedral M@C_(20)(M=Na and K)metallofullerenes  

作　　者：安义鹏 杨传路 王美山 马晓光 王德华 

机构地区：[1]School of Physics,Ludong University

出　　处：《Chinese Physics B》2010年第11期330-335,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078)

摘　　要：Using density functional theory and quantum transport calculations based on nonequilibum Green＇s function formalism, we investigate the charge transport properties of endohedral M@C20（M = Na and K） metallofullerenes. Our results show that the conductance of C20 fullerene can be obviously improved by insertion of alkali atom at its centre. Both linear and nonlinear sections are found on the Ⅰ-Ⅴ curves of the Au-M@C20-Au two-probe systems. The novel negative differential resistance behaviour is also observed in Na@C20 molecule but not in [e-mail] density functional theory and quantum transport calculations based on nonequilibum Green＇s function formalism, we investigate the charge transport properties of endohedral M@C20（M = Na and K） metallofullerenes. Our results show that the conductance of C20 fullerene can be obviously improved by insertion of alkali atom at its centre. Both linear and nonlinear sections are found on the Ⅰ-Ⅴ curves of the Au-M@C20-Au two-probe systems. The novel negative differential resistance behaviour is also observed in Na@C20 molecule but not in K@C20.

关 键 词：M@C20 metallofullerenes electronic transport density functional theory nonequilibum Green＇s function 

分 类 号：O561[理学—原子与分子物理]