Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes
Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes
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DOI：
10.1021/jp0442596
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发表时间：
2005-06-30
影响因子：
3.3
通讯作者：
Yoshizawa, K
中科院分区：
文献类型：
--
作者：
Tada, T;Hamayama, S;Yoshizawa, K
基于绿色函数理论和高斯加宽技术，研究了酞菁铜（CuPc）在金纳米电极间的电传输特性.在Au-CuPc-Au结中，An链的态密度（DOS）被定义为电极的连续态密度，从而计算出电极的绿色函数。在费米能级附近的透射函数的两个峰进行了分析的分子轨道（MO）。提出了一种分析MO对透射峰贡献的简便方法。结果表明：（I）CuPc与金纳米电极之间的电子匹配作用对传输函数的增强有重要作用;（II）纳米电极对CuPc的电子态几乎没有影响。
The electrical transmission of copper(II) phthalocyanine (CuPc) sandwiched between gold nanoelectrodes is studied on the basis of the Green function formalism coupled with the Gaussian-broadening technique. In the Au-CuPc-Au junction, broadened density of states (DOS) of the An chains is defined as continuous DOS of electrodes to calculate the Green function of the electrodes. Two peaks of the transmission function found in the vicinity of the Fermi level are analyzed in terms of molecular orbitals (MOs). A convenient procedure to analyze MO contribution to a transmission peak is proposed. It is found that (I) symmetry-matched interactions between CuPc and the gold nanoelectrodes are important to the enhancement of the transmission function and (II) the nanoelectrodes have almost no effect on the electronic states of CuPc.