A family of stable silica fullerenes with fully coordinated structures

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)17757-17762
Journal / PublicationJournal of Physical Chemistry B
Volume110
Issue number36
Publication statusPublished - 14 Sept 2006

Abstract

Theoretical electronic structure techniques have become an indispensable and powerful tool for predicting molecular properties and designing new materials. The discovery of C60 opened a challenging field in nanoscale materials science, and since then people have been looking for its inorganic analogues. On the basis of the B3LYP/6-31G(d) calculations, here we provide theoretical evidence for a family of stable silica fullerenes with fully coordinated structures, which exhibit highly structural and energetic stabilities, very large energy gaps, and extremely good resistibilities to breakdown of the insulating capability in an applied electric field. Our calculations indicate that the discrete silica fullerenes are a possible polymorph of silica and can be synthesized under some conditions. They are expected to find novel applications in silica-based molecular devices. The present results may provide an aid in the experimental design for controllably producing desired silica clusters. © 2006 American Chemical Society.

Citation Format(s)

A family of stable silica fullerenes with fully coordinated structures. / Zhang, Dongju; Wu, Jian; Zhang, R. Q. et al.
In: Journal of Physical Chemistry B, Vol. 110, No. 36, 14.09.2006, p. 17757-17762.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review