Ab Initio Molecular Dynamics Simulations of Ti-2 on C-20 Collisions and C20Ti2 Configurations
Author
dc.contributor.author
Muñoz, Francisco
Author
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Cárdenas Valencia, Carlos
es_CL
Author
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José, Rogan
es_CL
Author
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Valdivia Hepp, Juan
es_CL
Author
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Fuentealba Rosas, Patricio
es_CL
Author
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Kiwi Tichauer, Miguel
es_CL
Admission date
dc.date.accessioned
2014-01-24T18:21:58Z
Available date
dc.date.available
2014-01-24T18:21:58Z
Publication date
dc.date.issued
2013-02-28
Cita de ítem
dc.identifier.citation
The Journal of Physical Chemistry C, 117(8), 4287-4291
en_US
Identifier
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doi: 10.1021/jp3120786 |
Identifier
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https://repositorio.uchile.cl/handle/2250/119702
General note
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Artículo de publicación ISI.
en_US
Abstract
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The dynamics of the collision process of a titanium dimer against a C-20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize Ti2C20 clusters, characterizing the relevant structures generated during the collision process. The electronic localization function is also calculated. The early stages of the dynamics are critical to determine the outcome because of the large kinetic energy of the Ti dimer, which allows it to wander around the C-20 cluster.
en_US
Patrocinador
dc.description.sponsorship
Fondo Nacional de
Investigaciones Científ icas y Tecnológicas (FONDECYT, Chile)
under grants #11110510, 1090225, 11090013, and 1120399
(FM, JR, CC, and MK, respectively), and Financiamiento Basal
para Centros Científ icos y Tecnológicos de Excelencia.
en_US
Lenguage
dc.language.iso
en
en_US
Publisher
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ACS Publications
en_US
Type of license
dc.rights
CC0 1.0 Universal
*
Link to License
dc.rights.uri
http://creativecommons.org/publicdomain/zero/1.0/
*
Keywords
dc.subject
Electron Localization Function
en_US
Título
dc.title
Ab Initio Molecular Dynamics Simulations of Ti-2 on C-20 Collisions and C20Ti2 Configurations