Record Details

A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods
 
Creator WANG, XJ
SELVAM, P
LV, C
KUBO, M
MIYAMOTO, A
 
Subject mediated dissociative chemisorption
carbon bond activation
c-h bonds
adsorbed cyclopropane
selective activation
hydrogen
ru(001)
hydrocarbons
metallacyclobutane
simulation
density functional theory
quantum chemical molecular dynamics
cyclopropane
copper surface
adsorption
 
Description We report a theoretical study on the cyclopropane adsorption onto Cu(111) surfaces by density functional theory (DFT) and quantum chemical molecular dynamics methods. The equilibrium geometry of the physisorbed species was obtained using both periodic and cluster models by DFT methods that employ Cambridge serial total energy package (CASTEP), DMol ab initio quantum chemistry software of Accelrys' materials studio (DMol), and Amsterdam density functional (ADF) program. It was found that the adsorbate molecule was tilted towards the metal surface with one C-C bond (upwards) parallel to the surface and that the physisorption occurred via a third carbon atom pointing (downwards) towards the surface. The electronic distribution and geometrical structure of physisorbed cyclopropane were slightly deviated from its gas phase molecule. The calculated vibrational frequencies and adsorption energies are close to experimental data, confirming the reliability of our DFT results. The adsorption process was simulated using our novel tight-binding quantum chemical molecular dynamics program, 'Colors'. The calculation results indicated that both the adsorption and desorption processes of cyclopropane took place molecularly. The electron transfer and structural properties of equilibrium position obtained by 'Colors' are consistent with those by the first principles DFT methods. (C) 2004
 
Publisher ELSEVIER SCIENCE BV
 
Date 2011-07-24T07:35:07Z
2011-12-26T12:49:20Z
2011-12-27T05:34:23Z
2011-07-24T07:35:07Z
2011-12-26T12:49:20Z
2011-12-27T05:34:23Z
2004
 
Type Article
 
Identifier JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 220(2), 189-198
1381-1169
http://dx.doi.org/10.1016/j.molcata.2004.04.044
http://dspace.library.iitb.ac.in/xmlui/handle/10054/6356
http://hdl.handle.net/10054/6356
 
Language en