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• W2883008711 abstract "Abstract We present a theoretical investigation on the structures and properties of Ti2Si20−/0 clusters using density functional theory calculations. The results showed that the global minima of both anionic and neutral Ti2Si20 adopt a C2h symmetric double hexagonal prisms stacked structure with the two Ti atoms encapsulated inside the silicon cage. Bond length, Wiberg bond order, constant electronic charge density, and molecular orbital analyses suggest that the Ti Ti interactions in Ti2Si20−/0 are weak. Interestingly, Ti2Si20−/0 exhibit significant 3D aromaticity, which play important roles in their structural stability." @default.
• W2883008711 created "2018-08-03" @default.
• W2883008711 creator A5025261514 @default.
• W2883008711 creator A5053661070 @default.
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• W2883008711 date "2018-09-01" @default.
• W2883008711 modified "2023-09-26" @default.
• W2883008711 title "Probing the structures and properties of Ti2Si20−/0 clusters by density functional theory calculations" @default.
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• W2883008711 doi "https://doi.org/10.1016/j.cplett.2018.07.048" @default.
• W2883008711 hasPublicationYear "2018" @default.
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