Attenuation of Conductance in Cobalt Extended Metal Atom Chains
Attenuation of Conductance in Cobalt Extended Metal Atom Chains
复制标题
钴延长金属原子链中的电导衰减
DOI：
10.1021/jp304807w
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Georgiev V
中科院分区：
文献类型：
--
作者：
Georgiev V
用密度泛函理论结合非平衡格林函数研究了Co3(Dpa)4(Ncs)2、CO5(Tpda)4(Ncs)2和Co7(Teptra)4(Ncs)2三个系列的Coxwire的电阻衰减。在很低的偏压下(0<；V<；25 mV)，电导G按G(CO3)>；G(CO5)>；G(CO7)的顺序递减，这与实验一致，并与预期的电导与链长成反比关系。然而，在较高的电压下，这三种材料的电流-电压响应都是显著的非线性，并且高于50 mVG(CO5)>；G(CO3)>；G(CO7)。这个同源系列的成员非常不同的行为可以追溯到他们各自的基态的不同的对称性和多重性，这反过来又控制着主要传输通道的性质。
Density functional theory, in conjunction with nonequilibrium Green’s functions, is used to explore the attenuation of the resistance of Coxwires along the series Co3(dpa)4(NCS)2, Co5(tpda)4(NCS)2, and Co7(teptra)4(NCS)2. At very low bias (0 <V< 25 mV) the conductance,G, decreases in the orderG(Co3) >G(Co5) >G(Co7), consistent with experiment and with an anticipated inverse relationship between conductance and chain length. At higher voltages, however, the current–voltage responses of all three are striking nonlinear, and above 50 mVG(Co5) >G(Co3) >G(Co7). The very different behavior of the members of this homologous series can be traced to the different symmetries and multiplicities of their respective ground states, which in turn control the properties of the dominant transport channels.