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- W2475253523 abstract "The possible geometrical structures and relative stability of titanium/phosphorus binary clusters of TiP6+ and Ti2P6+ are explored by means of density functional theory(DFT) quantum chemical calculations The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structures of TiP6+ and Ti2P6+ belong to the C-3v and D-6h point group respectively. Our forecast to the properties of the clusters is in good agreement with the experimental results." @default.
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- W2475253523 date "2002-05-01" @default.
- W2475253523 modified "2023-09-24" @default.
- W2475253523 title "Theoretical studies on TiP6+ and Ti2P6+ binary clusters" @default.
- W2475253523 hasPublicationYear "2002" @default.
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