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First-principles study of 2,6-dimethyl-3,5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer
Journal of Computational Electronics ( IF 2.1 ) Pub Date : 2020-06-16 , DOI: 10.1007/s10825-020-01525-2
Zahra Sayyar , Mohammad Vakili , Ayoub Kanaani , Hossein Eshghi

Abstract

In this research, using nonequilibrium green’s function integrated with density functional theory, we investigate the electronic transport properties of a β-diketone (2,6-dimethyl-3,5-heptanedione) molecular wire induced by hydrogen transfer. The title molecule can be converted between two enol and keto forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian orbitals, onoff ratio, IV characteristics, three different adsorption types (hollow, top, and bridge), the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO–LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (enol → keto), there is a noticeable change in conductivity. As a result of this deformation, the conductivity is switched from on state (high conductivity and low resistance) to off state (low conductivity and high resistance).

Graphic abstract



中文翻译:

2,6-二甲基-3,5-庚二酮的第一性原理研究:氢转移引起的β-二酮分子开关

摘要

在这项研究中,利用非平衡格林函数与密度泛函理论相结合,我们研究了氢转移引起的β-二酮(2,6-二甲基-3,5-庚二酮)分子线的电子输运性质。标题分子可以在两种烯醇和酮形式之间转化。电子传输因子,分子投影自洽哈密顿量轨道的空间扩散,-比,I - V特征,三种不同的吸附类型(中空,顶部和桥接),电极材料的变化Y(Y = Au,Ag和Pt)以及与这些形式有关的HOMO-LUMO间隙均已进行了详尽的讨论。可以得出结论,由于标题分子的变形(烯醇→酮),电导率发生了明显变化。由于这种变形的结果,导电率从接通状态(高导电性和低电阻)断开状态(低导电率和高电阻)。

图形摘要

更新日期:2020-06-16
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