Field Effects on the Statistical Behavior of the Molecular Conductance in a Single Molecular Junction in Aqueous Solution

作     者：Hui Cao Jing Ma Yi Luo 

作者机构：Department of Theoretical ChemistrySchool of BiotechnologyRoyal Institute of TechnologyS-10691 StockholmSweden School of Chemistry and Chemical EngineeringInstitute of Theoretical and Computational ChemistryKey Laboratory of Mesoscopic Chemistry of Ministry of EducationNanjing UniversityNanjing 210093China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2010年第3卷第5期

页      面：350-355页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work was supported by the Swedish Research Council(VR),the Swedish National Infrastructure for Computing(SNIC) the Natural Science Foundation of China(No.20825312) and the Fok Ying Tong Education Foundation(No.111013) 

主　　题：Molecular junction field effect solvent effect temperature effect statistical behavior 

摘      要：We have combined molecular dynamics simulations with first-principles calculations to study electron transport in a single molecular junction of perylene tetracarboxylic diimide (PTCDI) in aqueous solution under external electric gate fields. It is found that the statistics of the molecular conductance are very sensitive to the strength of the electric field. The statistics of the molecular conductance are strongly associated with the thermal fluctuation of the water molecules around the PTCDI molecule. Our simulations reproduce the experimentally observed three orders of magnitude enhancement of the conductance, as well as the temperature dependent conductance, under the electrochemical gates. The effects of the molecular polarization and the dipole rearrangement of the aqueous solution are also discussed.