A combined Green’s function/density-functional theory study of electrical conducting properties of solvated single molecules tethered to Au electrodes

• Published in: Chemical physics letters Vol. 521; pp. 39 - 44
• Main Authors: Hoshiba, Yasuhiro, Maeda, Yaku, Hamada, Katsuhiro, Fukuoka, Shouichi, Ishikawa, Yasuyuki, Kurita, Noriyuki
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 10.01.2012
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2011.11.060

Model structures for hydrated molecule+Au-electrode systems for analyzing the electrical conducting properties of single molecules tethered to Au electrodes. [Display omitted] ► We investigate electrical conductivity of single molecules between Au electrodes. ► We develop a first-principles simulation based on DFT and Green’s function theory. ► The computed transmission probabilities in water agree well with the experiment. ► The electrical conductivities are substantially reduced by solvation. Electrical conductivity through single molecules is affected by a variety of factors, such as solvation around the molecule, connecting configuration between the molecule and electrodes, thermal fluctuation of the molecular structure, and so on. We here investigate the electrical conducting properties of several single molecules tethered to Au electrodes by means of first-principles simulations using the combined nonequilibrium Green’s function/density-functional theory. The transmission probabilities computed with the explicit inclusion of solvating water molecules agree well with experiment, revealing that the effect of solvent water molecules must be accounted for in calculating the electrical conductivity through solvated molecules.