Electronic structure calculations of low-band gap inorganic molecular wires using semiempirical methodologies and explicit anions

INOR 907

Geoffrey R. Hutchison, grh25@cornell.edu, Samuel Flores-Torres, sf62@cornell.edu, and Héctor D. Abruña, hda1@cornell.edu. Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, NY 14853-1301
Bimetallic and multi-metallic π-conjugated linear wire compounds have been widely studied experimentally due to their unusual low band gap and high communication between neighboring metal centers. Such molecules provide excellent candidates for single-molecule wires. We discuss recent experimental work as well as progress towards accurate treatment of electronic structure, including failure of density functional methods and successful methodology using semiempirical methods and explicit incorporation of counterions to model dielectric screening.
 

Computational Chemistry
8:30 AM-12:10 PM, Wednesday, 13 September 2006 Moscone Center -- Room 305, Oral

Division of Inorganic Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006