Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures

Oscar Donoso-Tauda, Diana Yepes, Pablo Jaque, Juan C. Santos

Resultado de la investigación: Article

3 Citas (Scopus)

Resumen

After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.

Idioma originalEnglish
Páginas (desde-hasta)72-76
Número de páginas5
PublicaciónChemical Physics Letters
Volumen604
DOI
EstadoPublished - 3 jun 2014

Huella dactilar

Silicon
Potential energy surfaces
rings
planar structures
silicon
Coulomb interactions
Stoichiometry
stoichiometry
potential energy
fragments
interactions
electrostatics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.",
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Stability analysis of lithio-silicon Si10Li8 clusters : Planar bicyclic ring vs. three-dimensional structures. / Donoso-Tauda, Oscar; Yepes, Diana; Jaque, Pablo; Santos, Juan C.

En: Chemical Physics Letters, Vol. 604, 03.06.2014, p. 72-76.

Resultado de la investigación: Article

TY - JOUR

T1 - Stability analysis of lithio-silicon Si10Li8 clusters

T2 - Planar bicyclic ring vs. three-dimensional structures

AU - Donoso-Tauda, Oscar

AU - Yepes, Diana

AU - Jaque, Pablo

AU - Santos, Juan C.

PY - 2014/6/3

Y1 - 2014/6/3

N2 - After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.

AB - After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.

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U2 - 10.1016/j.cplett.2014.04.047

DO - 10.1016/j.cplett.2014.04.047

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VL - 604

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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