title: Temperature-dependent statistical behavior of single molecular conductance in aqueous solution.
abstract: We have combined molecular dynamics simulations with first principles calculations to study electron transport in a single molecule of perylene tetracarboxylic diimide (PTCDI) sandwiched between two gold electrodes with an aqueous electrolyte. This combination has for the first time allowed one to reveal statistical behavior of molecular conductance in solution at different temperatures and to produce conductance histograms that can be directly compared with experiments. Our calculations show that experimentally observed temperature-dependent conductance can be attributed to the thermal effect on the hydrogen bonding network around the molecule and can be described by the radial distribution of water molecules surrounding the oxygen atom in the PTCDI molecule.
authors.affiliation: Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden.
authors.forename: Hui
authors.initials: H
authors.lastname: Cao
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.forename: Jing
authors.initials: J
authors.lastname: Ma
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D004563:Electrochemistry / Q000379:methods*; D004566:Electrodes; D004579:Electron Transport; D006046:Gold / Q000737:chemistry; D007094:Imides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010569:Perylene / Q000031:analogs & derivatives* / Q000737:chemistry; D011789:Quantum Theory; D012996:Solutions; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D007094:Imides; D012996:Solutions; C517085:perylenetetracarboxylic diimide; D014867:Water; D010569:Perylene; D006046:Gold