Structure and stability of small boron and boron oxide clusters.

Abstract

To rationally design and explore a potential energy source based on the highly exothermic oxidation of boron, density functional theory (DFT) was used to characterize small boron clusters with 0-3 oxygen atoms and a total of up to ten atoms. The structures, vibrational frequencies, and stabilities were calculated for each of these clusters. A quantum… (More)

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Cite this paper

@article{Drummond2007StructureAS, title={Structure and stability of small boron and boron oxide clusters.}, author={Michael L. Drummond and Vincent Meunier and Bobby G. Sumpter}, journal={The journal of physical chemistry. A}, year={2007}, volume={111 28}, pages={6539-51} }