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中国物理学会期刊

C20F20分子电子输运性质的第一性原理研究

CSTR: 32037.14.aps.59.2010

First-principles study of electronic transport properties of C20F20 molecule

CSTR: 32037.14.aps.59.2010
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  • 利用第一性原理密度泛函理论和非平衡格林函数方法研究了C20F20分子的电子输运性质. 计算得到了C20F20分子的平衡电导为0385 G0 其I-V曲线表现出较好的线性特性. 在有限偏压范围内具有较稳定的电导值, 可以用于制备稳恒电阻分子器件.

     

    Using first-principles density functional theory and non-equilibrium Green’s function method, we investigated the electronic transport properties of C20F20 molecule. The calculation shows that the zero bias equilibrium conductance of C20F20 molecule is 0.385 G0. The I-V curve presents good linear characteristic. Under finite bias voltage the molecule displays stable conductance characteristic, and could be made as one steadying resistance molecular device.

     

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