B(12)H(n )and B(12)F(n): planar vs icosahedral structures

Using density functional theory and quantum Monte Carlo calculations, we show that B(12)H(n )and B(12)F(n )(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B(12)F(6 )cluster is more stable than...

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Detalles Bibliográficos
Autores principales: Gonzalez Szwacki, Nevill, Tymczak, C J
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2012
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3359178/
https://www.ncbi.nlm.nih.gov/pubmed/22546348
http://dx.doi.org/10.1186/1556-276X-7-236
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author Gonzalez Szwacki, Nevill
Tymczak, C J
author_facet Gonzalez Szwacki, Nevill
Tymczak, C J
author_sort Gonzalez Szwacki, Nevill
collection PubMed
description Using density functional theory and quantum Monte Carlo calculations, we show that B(12)H(n )and B(12)F(n )(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B(12)F(6 )cluster is more stable than the three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks.
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spelling pubmed-33591782012-06-05 B(12)H(n )and B(12)F(n): planar vs icosahedral structures Gonzalez Szwacki, Nevill Tymczak, C J Nanoscale Res Lett Nano Express Using density functional theory and quantum Monte Carlo calculations, we show that B(12)H(n )and B(12)F(n )(n = 0 to 4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we show that the fully planar B(12)F(6 )cluster is more stable than the three-dimensional counterpart. These results open up the possibility of designing larger boron-based nanostructures starting from quasi-planar or fully planar building blocks. Springer 2012-04-30 /pmc/articles/PMC3359178/ /pubmed/22546348 http://dx.doi.org/10.1186/1556-276X-7-236 Text en Copyright ©2012 Szwacki and Tymczak; licensee Springer. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Nano Express
Gonzalez Szwacki, Nevill
Tymczak, C J
B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title_full B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title_fullStr B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title_full_unstemmed B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title_short B(12)H(n )and B(12)F(n): planar vs icosahedral structures
title_sort b(12)h(n )and b(12)f(n): planar vs icosahedral structures
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3359178/
https://www.ncbi.nlm.nih.gov/pubmed/22546348
http://dx.doi.org/10.1186/1556-276X-7-236
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