dc.creator | German, Estefania | |
dc.creator | López Corral, Ignacio | |
dc.creator | Juan, Alfredo | |
dc.creator | Brizuela, Graciela Petra | |
dc.date.accessioned | 2018-12-07T14:24:07Z | |
dc.date.accessioned | 2022-10-15T07:02:32Z | |
dc.date.available | 2018-12-07T14:24:07Z | |
dc.date.available | 2022-10-15T07:02:32Z | |
dc.date.created | 2018-12-07T14:24:07Z | |
dc.date.issued | 2008-07 | |
dc.identifier | German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 290; 1-2; 7-2008; 23-29 | |
dc.identifier | 1381-1169 | |
dc.identifier | http://hdl.handle.net/11336/66044 | |
dc.identifier | CONICET Digital | |
dc.identifier | CONICET | |
dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/4358211 | |
dc.description.abstract | The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved. | |
dc.language | eng | |
dc.publisher | Elsevier Science | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116908002264 | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molcata.2008.04.022 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | ADSORPTION | |
dc.subject | BONDING | |
dc.subject | CYCLOPENTENE | |
dc.subject | MOLECULAR ORBITALS | |
dc.subject | NI(1 1 1) | |
dc.title | A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:ar-repo/semantics/artículo | |
dc.type | info:eu-repo/semantics/publishedVersion | |