Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374477 | Chemical Physics | 2012 | 12 Pages |
Abstract
⺠Intermolecular potentials are developed for interactions of silyl ions with F-SAMs. ⺠Potentials of the Buckingham type give good fits to DFT-D interaction curves. ⺠Lennard-Jones potentials plus point-charge electrostatic terms give poor fits. ⺠CF4 is found to be a good model of an F-SAM surface for parameterization purposes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Juan José Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio MartÃnez-Núñez, Saulo A. Vázquez,