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首页> 外文期刊>Computational & theoretical chemistry >Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis
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Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis

机译：利用量子化学和电荷密度分析探索寡聚亚苯基乙烯分子纳米线的电荷密度分布和电学特性

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摘要

To understand the charge density distribution and the electrical characteristics of Au and thiol substituted Oligo phenylene ethylene (OPE) molecular nanowire, a quantum chemical calculation has been carried out using high level Density Functional Theory (DFT) with the basis set LANL2DZ coupled with the Bader's theory of atoms in molecules. The applied electric field (0.05-0.26V? ~(-1)) altered the geometrical conformation, charge density distribution and the electronic energy levels of molecular wire. The bond topological analysis characterizes the terminal AuS, SC bonds as well as the bonds of central OPE molecule for zero and the applied fields. The field polarizes the molecule, in consequence of that the dipole moment of the molecule abruptly increases from 3.23 to 39.73D. For the zero bias, the HOMO-LUMO gap is 2.17eV, as the field increases this gap rapidly decreases to 0.4eV; presumably, this small energy gap at higher field may enhance the conductivity. The I-V characteristics of the molecule have been studied for various applied fields.
机译：为了了解金和硫醇取代的低聚亚苯基亚苯基乙烯（OPE）分子纳米线的电荷密度分布和电学特性，使用高能级密度泛函理论（DFT）进行了量子化学计算，其基础集为LANL2DZ与Bader's分子中原子的理论。施加的电场（0.05-0.26V？〜（-1））改变了分子导线的几何构型，电荷密度分布和电子能级。键的拓扑分析表征了末端AuS，SC键以及中心OPE分子在零和施加电场下的键。电场使分子极化，结果是分子的偶极矩从3.23D突然增加到39.73D。对于零偏压，HOMO-LUMO间隙为2.17eV，随着电场的增加，该间隙迅速减小至0.4eV;据推测，在较高电场下的这种小的能隙可以增强电导率。已经针对各种应用领域研究了该分子的IV特性。

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