Effects of substituents on molecular devices Academic Article uri icon

abstract

  • The current-voltage characteristics of small aliphatic chains of alkanes, alkenes, alkynes, and oligophenylene-ethylenes, with and without substituents and terminated in sulfur attached nanosized gold electrodes are determined using ab initio procedures for discrete and extended systems in a density functional theory-Green function's approach where most of the chemistry is considered. It is found that the current-voltage characteristics of small molecules can be tailored by the addition of substituents. 2008 Wiley Periodicals, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • Tovar, R. M., Johnson, K. P., Ashline, K., & Seminario, J. M.

citation count

  • 13

complete list of authors

  • Tovar, Roberto M||Johnson, Kyle P||Ashline, Keith||Seminario, Jorge M

publication date

  • August 2008

publisher