Theoretical Study on Physicochemical Aspects of a Single Molecular Junction: Application to the Bases of ssDNA
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- 作者：Pawe艂 Szarek ; Sawanya Suwannawong ; Kentaro Doi ; Satoyuki Kawano
- 刊名：The Journal of Physical Chemistry C
- 出版年：2013
- 出版时间：May 23, 2013
- 年：2013
- 卷：117
- 期：20
- 页码：10809-10817
- 全文大小：529K
- 年卷期：v.117,no.20(May 23, 2013)
- ISSN：1932-7455
文摘
The first-principles model of the conduction through the molecules has been developed, which can be combined with a molecular dynamics code to simulate in silico molecular junction current characteristics in the time domain. The method is based upon the assumption that the effect of the transmission of charge across a chain of atoms in a molecule is due to electrostatic induction, of similar nature as the inductive effect of a polar substituent in saturated organic systems. The model is well founded on the molecular properties and theories widely used for description of charge transfer phenomena in chemical reactions (such as the electronegativity equalization principle, EEM), as well as on the uncertainty principle, as applied to quantum measurements. Taking into account the rotamer of DNA bases with respect to the sugar-base N-glycosidic 蟽-bond, the effect of orientation freedom on the current鈥搗oltage characteristics has been analyzed, and the relationship between molecular dipole moment and the electric current has been found. The present results show reasonable agreements with both experiments and nonequilibrium Green鈥檚 function approaches.