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- W1639431138 abstract "We have studied the atomic strictures of small Ba n O m (m≤n≤9) clusters, using the density functional theory with the generalized gradient approximation. A structural transition was found during the uptaking of oxygen atoms into Ba n clusters. Initially, the frame of a Ba n cluster is kept unchanged, while oxygen atoms occupy the tetrahedral positions. As the number of oxygen atoms exceeds a certain limit, a transition from the compact to cubiclike structure takes place, with an increasing highest occupied molecular orbital-lowest unoccupied molecular orbital gap. In contrast to other ionic clusters, segregation of Ba atoms was not observed in our calculations, in agreement with reported experiments." @default.
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- W1639431138 date "2003-05-01" @default.
- W1639431138 modified "2023-09-27" @default.
- W1639431138 title "Structural transition in BanOm clusters" @default.
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- W1639431138 hasPublicationYear "2003" @default.
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