caa a22 4500 445303824 CHVBK 20180317142606.0 cr unu---uuuuu 170323e20100501xx s 000 0 eng 10.1007/s12274-010-1038-9 doi (NATIONALLICENCE)springer-10.1007/s12274-010-1038-9 Field effects on the statistical behavior of the molecular conductance in a single molecular junction in aqueous solution [Elektronische Daten] [Hui Cao, Jing Ma, Yi Luo] 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. Tsinghua University Press and Springer-Verlag Berlin Heidelberg, 2010 Molecular junction nationallicence field effect nationallicence solvent effect nationallicence temperature effect nationallicence statistical behavior nationallicence Cao Hui Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91, Stockholm, Sweden aut Ma Jing School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Nanjing University, 210093, Nanjing, China aut Luo Yi Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91, Stockholm, Sweden aut Nano Research Tsinghua Press 3/5(2010-05-01), 350-355 1998-0124 3:5<350 2010 3 12274 https://doi.org/10.1007/s12274-010-1038-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12274-010-1038-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cao Hui Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91, Stockholm, Sweden aut NATIONALLICENCE 700 1- Ma Jing School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Nanjing University, 210093, Nanjing, China aut NATIONALLICENCE 700 1- Luo Yi Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91, Stockholm, Sweden aut NATIONALLICENCE 773 0- Nano Research Tsinghua Press 3/5(2010-05-01), 350-355 1998-0124 3:5<350 2010 3 12274 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer