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Structures and electronic properties of TinV (n = 1–16) clusters: first-principles calculations

dc.contributor.authorRodríguez y Domínguez Kessler, Peter Ludwing
dc.contributor.authorRodríguez Domínguez, Adán Rubén
dc.date.accessioned2019-08-09T22:22:47Z
dc.date.available2019-08-09T22:22:47Z
dc.date.issued2016
dc.identifier.citationJ. Phys. Chem. A 2016, 120, 15, 2401-2407
dc.identifier.urihttp://hdl.handle.net/11627/5042
dc.description.abstract"Structures and electronic properties of TinV (n = 1–16) clusters have been investigated using density functional theory with the generalized gradient approximatio. The calculations have shown that the TinV clusters favor compact spherical structures having similar conformations to the pure Tin clusters. The results show that the vanadium atom remains on the surface when n ? 8 and n = 16, while for n = 9–15, it occupies the endohedral position. The Ti6V, Ti12V, and Ti14V clusters are found to be more stable than their neighbors, consistent with pure Tin clusters that have the same size. Additionally Ti4V has been found to be also magic, consistent with recent reports of B- and Al-doped Ti clusters. Small TinV (n ? 4) clusters exhibit a transition from metallic-like to semimetallic electronic structure, while for n = 5 onward, no significant changes are observed compared with pure Tin clusters."
dc.publisherAmerican Chemical Society
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectTiV clusters
dc.subjectTitanium
dc.subjectDensity functional theory
dc.subjectDFT
dc.subject.classificationQUÍMICA
dc.titleStructures and electronic properties of TinV (n = 1–16) clusters: first-principles calculations
dc.typearticle
dc.identifier.doihttp://dx.doi.org/10.1021/acs.jpca.6b00224
dc.rights.accessAcceso Abierto


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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional