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Nano-wire formation by self-assembly of silicon-metal cage-like molecules
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0001-9402-1491
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
2008 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 458, no 1-3, 170-174 p.Article in journal (Refereed) Published
Abstract [en]

By using DFT calculations we show that nano-wires consisting of endohedral MSi12 cage-like molecules are stable especially for light transition metal elements (M = Fe, Ni, Co, Ti, V, and Cu). The nano-wire assemblies are stabilized by the metal atoms located along their principal axes and can be seen as close Si-based analogues of C nanotubes, but with hexagonal cross-section due to the D6h-symmetry of their MSi12 building blocks. Independently on M, with the increase in the length of a (MSi12)m nano-wire, its HOMO-LUMO gap decreases gradually. The metallic behavior of (MSi12)m defines them as possible conductive components for self-assembled nano-devices. © 2008 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2008. Vol. 458, no 1-3, 170-174 p.
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Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-42591DOI: 10.1016/j.cplett.2008.04.108Local ID: 66400OAI: oai:DiVA.org:liu-42591DiVA: diva2:263448
Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2017-12-13

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Gueorguiev, Gueorgui KostovStafström, SvenHultman, Lars

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