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- W2156836198 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 molecular dynamics procedure was used to locate the global minimum for each species, which proved to be crucial given the unintuitive structure of many of the most stable isomers. Additionally, due to the plane-wave, periodic DFT code used in this study a straightforward comparison of these clusters to the bulk boron and B2O3 structures was possible despite the great structural and energetic differences between the two forms. Through evaluation of previous computational and experimental work, the relevant low-energy structures of all but one of the pure boron clusters can be assigned with great certainty. Nearly all of the boron oxide clusters are described h..." @default.
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- W2156836198 date "2007-09-18" @default.
- W2156836198 modified "2023-09-27" @default.
- W2156836198 title "Structure and Stability of Small Boron and Boron Oxide Clusters" @default.
- W2156836198 cites W2951535238 @default.
- W2156836198 doi "https://doi.org/10.1002/chin.200738002" @default.
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