Electronic Transport in Molecular Junction Based on C20 Cages
OUYANG Fang-Ping, XU Hui
School of Physics Science and Technology, Central South University, Changsha 410083School of Material Science and Engineering, Central South University, Changsha 410083
Electronic Transport in Molecular Junction Based on C20 Cages
OUYANG Fang-Ping; XU Hui
School of Physics Science and Technology, Central South University, Changsha 410083School of Material Science and Engineering, Central South University, Changsha 410083
摘要Choosing closed-ended armchair (5, 5) single-wall carbon nanotubes (CCNTs) as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models: the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20--C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.
Abstract：Choosing closed-ended armchair (5, 5) single-wall carbon nanotubes (CCNTs) as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models: the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20--C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.
OUYANG Fang-Ping; XU Hui. Electronic Transport in Molecular Junction Based on C20 Cages[J]. 中国物理快报, 2007, 24(4): 1042-1045.
OUYANG Fang-Ping, XU Hui. Electronic Transport in Molecular Junction Based on C20 Cages. Chin. Phys. Lett., 2007, 24(4): 1042-1045.
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2007, Vol. 24 
