Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

Article ID	Journal	Published Year	Pages	File Type
5374477	Chemical Physics	2012	12 Pages	PDF

Abstract

âº Intermolecular potentials are developed for interactions of silyl ions with F-SAMs. âº Potentials of the Buckingham type give good fits to DFT-D interaction curves. âº Lennard-Jones potentials plus point-charge electrostatic terms give poor fits. âº CF4 is found to be a good model of an F-SAM surface for parameterization purposes.

Keywords

DFT-D SAM BSSE basis set superposition error Self-assembled monolayer

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

Authors

Juan José Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio MartÃnez-Núñez, Saulo A. Vázquez,