Dual-basis methods: Cation-Π effects in fullerene systems

PHYS 537

Ryan P. Steele, ofer4@bastille.cchem.berkeley.edu1, Robert A. DiStasio Jr., robdistasio@bastille.cchem.berkeley.edu1, and Martin P. Head-Gordon, mhg@cchem.berkeley.edu2. (1) Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, (2) Department of Chemistry and Chemical Sciences Division, University of California, and Lawrence Berkeley National Laboratory, Berkeley, CA 94720
The interaction of nanomaterials with natural environments remains an issue of critical concern. Here, we investigate cation-&Pi effects in prototype fullerene (C60) systems, with alkali metal cations. Correlated ab intio (MP2 and DFT) calculations approaching the basis set limit are used, utilizing recently developed dual-basis methodologies. Benchmarked endo- and exohedral equilibrium structures are presented, as well as the potential energy surfaces inside and outside the fullerene cage. Comparisons and improvements are made to existing parameterized potentials, and insights into fullerene solvation are discussed.
 

PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Sci-Mix

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008