The structure of carbon dioxide adsorbed on a sodium chloride(001) surface

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" The structure of carbon dioxide adsorbed on a sodium chloride(001) surface "
M.-A. Saberi D. Jack

Document Type	:	Latin Dissertation
Language of Document	:	English
Record Number	:	1113373
Doc. No	:	TLpq304288800
Main Entry	:	D. Jack
	:	M.-A. Saberi
Title & Author	:	The structure of carbon dioxide adsorbed on a sodium chloride(001) surface\ M.-A. SaberiD. Jack
College	:	Concordia University (Canada)
Date	:	1996
student score	:	1996
Degree	:	M.Sc.
Page No	:	116
Abstract	:	Two sets of parameters and potential energy surfaces for a single CO2 molecule adsorbed on the (001) face of a uniform semi-infinite crystal of NaCl were developed and tested using the Steepest Descent method. When the CO2 molecule attains the absolute minimum of the potential energy it was found, for both parameter sets, to lie parallel to the surface at height z = 2.5 A above the connection line of two adjacent Na ions (along the usd\langle 110\rangleusd direction) at 1.994 A from Na (C to Na); i.e. the carbon atom is directly above the midpoint between two sodium ions. The values of the potential energy were found to be E\min = {-}7.643 kcal/mol and E\min = {-}8.000 kcal/mol for parameters set I and set II respectively. Saddle points in the potential energy surfaces were found to exist above the connection line between Na and Cl (the usd\langle 100\rangleusd direction). The position of this point correspond to a lateral sodium to carbon distance of 0.92 A and a carbon height of z = 2.95A above the surface for parameter set I. At this position the molecule is tilted by an angle of usd35\sp\circusd from surface usd(55\sp\circusd from the surface normal). The potential energy at this point was found to be E{\rm sad} = {-}5.723 kcal/mol which yielded an estimated diffusion barrier energy of E{\rm diff} = 1.918 kcal/mol. The parameter set II was examined the similar results was obtained. The single molecule surface potential which was developed was then used within the Metropolis Monte Carlo method to examine monolayer, bilayer and trilayer configurations of CO2 on an NaCl(001) surface. (Abstract shortened by UMI.)
Subject	:	Chemistry
	:	Pure sciences