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首页> 外文期刊>Journal of computational and theoretical nanoscience >Probing the Effect of Applied Electric Field in Charge Density Distribution and Electrostatic Properties of Au Substituted Saturated Polycyclic Hydrocarbon Molecular Nanowires via Quantum Chemical and Charge Density Study
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Probing the Effect of Applied Electric Field in Charge Density Distribution and Electrostatic Properties of Au Substituted Saturated Polycyclic Hydrocarbon Molecular Nanowires via Quantum Chemical and Charge Density Study

机译：通过量子化学和电荷密度研究探索外加电场对金取代的饱和多环烃分子纳米线的电荷密度分布和静电性能的影响

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摘要

Charge density distribution, bond topological and the electrostatic properties of Au and thiol atoms substituted 2,6-Dipropyldetradecahydroanthracene (C_(20)H_(34)S_2Au_2) molecule has been computed for zero and various applied electric fields using density functional theory (DFT) and Bader's theory of atoms in molecules (AIM). This is the first report about the characterization of 2,6-Dipropyldetradecahydroanthracene (saturated polycyclic hydrocarbon) molecule on the basis of charge density and energy density distribution. On compared with the zero field, the conformation, charge density distribution and the electronic energy levels of the C_(20)H_(34)S_2Au_2 molecule have been modified for the applied EFs (0.03-0.13 V ?~(-1)). Further, the electric field decreases the HOMO-LUMO gap (HLG) considerably from 2.613 to 0.927 eV and these values are almost match with the values obtained from density of states (DOS) spectrum. The molecular electrostatic potential (ESP) shows the effect of terminal Au and thiol atoms, and the external field in the molecule. The observed results are expected to be helpful to design moletronic systems by using polycyclic hydrocarbon molecular nanowires.
机译：使用密度泛函理论（DFT）计算了零和各种施加电场下的金和硫醇原子取代的2,6-二丙基二巯基氢化蒽（C_（20）H_（34）S_2Au_2）分子的电荷密度分布，键拓扑以及静电性质和Bader的分子原子理论（AIM）。这是有关基于电荷密度和能量密度分布表征2，6-二丙基去贸易烷基氢蒽（饱和多环烃）分子的首次报道。与零场相比，C_（20）H_（34）S_2Au_2分子的构象，电荷密度分布和电子能级已针对所施加的EFs（0.03-0.13 V？〜（-1））进行了修改。此外，电场将HOMO-LUMO间隙（HLG）从2.613显着降低到0.927 eV，并且这些值几乎与从状态密度（DOS）光谱获得的值匹配。分子静电势（ESP）显示了末端Au和硫醇原子的作用，以及分子中的外部电场。预期观察到的结果将有助于使用多环烃分子纳米线设计分子电子系统。

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