TY - JOUR
T1 - Intermolecular potentials for simulations of collisions of SiNCS + and (CH 3) 2SiNCS + ions with fluorinated self-assembled monolayers
AU - Nogueira, Juan José
AU - Sánchez-Coronilla, Antonio
AU - Marques, Jorge M.C.
AU - Hase, William L.
AU - Martínez-Núñez, Emilio
AU - Vázquez, Saulo A.
N1 - Funding Information:
J.J.N., E.M.-N. and S.V.R. thank the “Ministerio de Educación y Ciencia” (Grant No. CTQ2006-06301 ) and “Xunta de Galicia” (Grant No. PGDIT07PXIB209072PR and “Axuda para Consolidación e Estruturación de unidades de investigación competitivas do Sistema Universitario de Galicia, Xunta de Galicia 2007/050, cofinanciada polo FEDER 2007-2013”) for financial support. The contribution by W. L. Hase was supported by the National Science Foundation Partnership in International Research and Education (PIRE) Grant No. OISE-0730114 and the Robert A. Welch Foundation under Grant No. D-0005. The authors thank “Centro de Supercomputación de Galicia (CESGA)” for the use of its computational resources.
PY - 2012/5/3
Y1 - 2012/5/3
N2 - Analytical potential energy functions were developed for interactions of SiNCS + and (CH 3) 2SiNCS + ions with perfluorinated self-assembled monolayer (F-SAM) surfaces. Two model compounds were used to represent an F-SAM: CF 4 and nine chains of perfluorobutane forming a miniSAM structure. Density functional theory plus dispersion (DFT-D) calculations were carried out to compute intermolecular potential energy curves (IPECs) for these systems. The applied DFT-D method (specifically, B97-D) was successfully tested against high-level wavefunction calculations performed on the smallest system investigated. The IPECs calculated at the B97-D level were fitted to analytical potentials of the Buckingham type. The calculations show that the parameters obtained from the fits involving CF 4 are transferable to the miniSAM system, provided the fittings are conducted with caution, thus corroborating that CF 4 is a good model for parameterizing intermolecular potentials for interactions of gases with F-SAM surfaces.
AB - Analytical potential energy functions were developed for interactions of SiNCS + and (CH 3) 2SiNCS + ions with perfluorinated self-assembled monolayer (F-SAM) surfaces. Two model compounds were used to represent an F-SAM: CF 4 and nine chains of perfluorobutane forming a miniSAM structure. Density functional theory plus dispersion (DFT-D) calculations were carried out to compute intermolecular potential energy curves (IPECs) for these systems. The applied DFT-D method (specifically, B97-D) was successfully tested against high-level wavefunction calculations performed on the smallest system investigated. The IPECs calculated at the B97-D level were fitted to analytical potentials of the Buckingham type. The calculations show that the parameters obtained from the fits involving CF 4 are transferable to the miniSAM system, provided the fittings are conducted with caution, thus corroborating that CF 4 is a good model for parameterizing intermolecular potentials for interactions of gases with F-SAM surfaces.
KW - Analytical potentials
KW - Density functional theory plus dispersion (DFT-D)
KW - Intermolecular potential energy curves
KW - Perfluorinated self-assembled monolayer
KW - Silyl ions
UR - http://www.scopus.com/inward/record.url?scp=84861345896&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2011.02.014
DO - 10.1016/j.chemphys.2011.02.014
M3 - Article
AN - SCOPUS:84861345896
SN - 0301-0104
VL - 399
SP - 193
EP - 204
JO - Chemical Physics
JF - Chemical Physics
ER -