Ab initio investigations of the charge transport properties of endohedral M@C20 (M=Na and K) metallofullerenes

• 来源期刊: 中国物理B（英文版）
• 关键词: M@C20 metallofuUerenes electronic transport density functional theory nonequilibum Green's function
• 年，卷（期）: 2010,（11）
• 页码范围: 330-335
• 页数: 6页
• 语种: 英文

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 K@C20.