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Silicon-metal clusters: Nano-templates for cluster assembled materials
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0001-9402-1491
Centro de Física Teórica e Computacional, Departamento de Física, Faculdade de Ciências, Av. Prof. Gama Pinto 2, P-1649-003 Lisboa Codex, Portugal.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0002-2837-3656
2006 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 515, no 3, 1192-1196 p.Article in journal (Refereed) Published
Abstract [en]

The structure, cohesive energy and electronic properties of MSin clusters were studied by first-principles calculations as a function of size (n) and species (M). We investigated 168 different clusters, containing from 1 to 14 Si atoms together with one transition metal atom among 12 different elements: Ti, Zr, Hf, V, Nb, Ta, Ni, Pd, Pt, Cu, Ag, Au. Clusters with n = 7, 10, 12 appear as local maxima in cohesive energy, independently of the metal involved. This, together with our previous findings for MSin (containing 12 other transition metal elements), establishes a systematic behavior. For most metals, MSi12 and MSi10 (the smallest endohedral species) are highly symmetric and exhibit local (with respect to their neighbors in size) stability. Thus, besides practically all MSi12 clusters (exceptions being HfSi12, ZrSi12), also some MSi10 such as VSi10, NiSi10, PdSi10, NbSi10 and AgSi10, are promising candidates as building blocks for cluster assembled materials. Electronic properties of structurally equivalent clusters depend markedly on the transition metal involved, providing the means to tailor pre-defined properties when designing extended phases. © 2006 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2006. Vol. 515, no 3, 1192-1196 p.
Keyword [en]
Cluster-assembled materials, First-principles calculations, Silicon clusters, Transition metals
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-50082DOI: 10.1016/j.tsf.2006.07.114OAI: oai:DiVA.org:liu-50082DiVA: diva2:270978
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

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Gueorguiev, Gueorgui KostovStafström, SvenHultman, Lars

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