Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon.
Phys Rev Lett
; 106(22): 225502, 2011 Jun 03.
Article
em En
| MEDLINE
| ID: mdl-21702613
ABSTRACT
Using the minima hopping global geometry optimization method on the density functional potential energy surface we show that the energy landscape of boron clusters is glasslike. Larger boron clusters have many structures which are lower in energy than the cages. This is in contrast to carbon and boron nitride systems which can be clearly identified as structure seekers. The differences in the potential energy landscape explain why carbon and boron nitride systems are found in nature whereas pure boron fullerenes have not been found. We thus present a methodology which can make predictions on the feasibility of the synthesis of new nanostructures.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article