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

doi:10.1088/1674-1056/19/11/113402

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113402-113404.doi: 10.1088/1674-1056/19/11/113402

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

安义鹏, 杨传路, 王美山, 马晓光, 王德华

School of Physics, Ludong University, Yantai 264025, China

收稿日期:2010-03-01 修回日期:2010-03-06 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

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

An Yi-Peng (安义鹏), Yang Chuan-Lu(杨传路)^†, Wang Mei-Shan(王美山), Ma Xiao-Guang(马晓光), and Wang De-Hua(王德华)

School of Physics, Ludong University, Yantai 264025, China

Received:2010-03-01 Revised:2010-03-06 Online:2010-11-15 Published:2010-11-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

摘要/Abstract

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.

Abstract: 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.

Key words: M@C₂₀ metallofullerenes, electronic transport, density functional theory, nonequilibum Green's function

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Tx (Fullerenes and related materials; intercalation compounds) 72.80.Rj (Fullerenes and related materials)

安义鹏, 杨传路, 王美山, 马晓光, 王德华. Ab initio investigations of the charge transport properties of endohedral M@C₂₀ (M= Na and K) metallofullerenes[J]. 中国物理B, 2010, 19(11): 113402-113404.

An Yi-Peng (安义鹏), Yang Chuan-Lu(杨传路), Wang Mei-Shan(王美山), Ma Xiao-Guang(马晓光), and Wang De-Hua(王德华). Ab initio investigations of the charge transport properties of endohedral M@C₂₀ (M= Na and K) metallofullerenes[J]. Chin. Phys. B, 2010, 19(11): 113402-113404.

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

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

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