Scholars@Duke publication: Structure and electronic properties of lithium-silicon clusters

Structure and electronic properties of lithium-silicon clusters

Publication , Journal Article

González, SI; Oña, OB; Ferraro, MB; Facelli, JC

Published in: Computational and Theoretical Chemistry

November 15, 2013

This paper reports results of global searches of the most stable structures of silicon-lithium clusters for the series Si. nLi ( n= 2-12) using parallel Genetic Algorithms (GA). For this study we have used our MGAC software directly coupled with DFT energy calculations (MGAC/CPMD). The paper reports the stable geometries, binding energies, HOMO-LUMO gap, and electronic properties at the PBE/6-311G(2d) level of theory. Global searches did not find any endohedral Si. nLi structures, which we find as local minima with energies much higher than most of the stable Si-Li clusters found by MGAC/CPMDGenetic. © 2013 Elsevier B.V.

Duke Scholars

Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...

Published In

Computational and Theoretical Chemistry

DOI

10.1016/j.comptc.2013.09.019

ISSN

2210-271X

Publication Date

November 15, 2013

Volume

1024

Start / End Page

61 / 68

Related Subject Headings

3407 Theoretical and computational chemistry
3406 Physical chemistry
0307 Theoretical and Computational Chemistry
0306 Physical Chemistry (incl. Structural)

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González, S. I., Oña, O. B., Ferraro, M. B., & Facelli, J. C. (2013). Structure and electronic properties of lithium-silicon clusters. Computational and Theoretical Chemistry, 1024, 61–68. https://doi.org/10.1016/j.comptc.2013.09.019

González, S. I., O. B. Oña, M. B. Ferraro, and J. C. Facelli. “Structure and electronic properties of lithium-silicon clusters.” Computational and Theoretical Chemistry 1024 (November 15, 2013): 61–68. https://doi.org/10.1016/j.comptc.2013.09.019.

González SI, Oña OB, Ferraro MB, Facelli JC. Structure and electronic properties of lithium-silicon clusters. Computational and Theoretical Chemistry. 2013 Nov 15;1024:61–8.

González, S. I., et al. “Structure and electronic properties of lithium-silicon clusters.” Computational and Theoretical Chemistry, vol. 1024, Nov. 2013, pp. 61–68. Scopus, doi:10.1016/j.comptc.2013.09.019.

González SI, Oña OB, Ferraro MB, Facelli JC. Structure and electronic properties of lithium-silicon clusters. Computational and Theoretical Chemistry. 2013 Nov 15;1024:61–68.

Published In

Computational and Theoretical Chemistry

DOI

10.1016/j.comptc.2013.09.019

ISSN

2210-271X

Publication Date

November 15, 2013

Volume

1024

Start / End Page

61 / 68

Related Subject Headings

3407 Theoretical and computational chemistry
3406 Physical chemistry
0307 Theoretical and Computational Chemistry
0306 Physical Chemistry (incl. Structural)