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• W2118034296 abstract "To form cluster-assembled materials, the clusters should have low reactivity and be characterized by a closed-shell electronic configuration with a large gap between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO). Using spin-polarized density functional theory calculations, we investigate the M-substituted Ti(8)C(12) metallocarbohedrynes to search for less reactive clusters as building blocks for cluster-assembled materials (M = Be, Mg, Ca, Sr, Ba and Sc, Y). The selected atoms in the correct stoichiometry would produce a metallocarbohedryne that is isoelectronic with the Ti(8)C(12)(2+), which has a closed-shell electronic configuration and an enhanced HOMO-LUMO gap of 1.735 eV. According to our results, the HOMO-LUMO gaps of the M-substituted Ti(8)C(12) metallocarbohedrynes are in the range of 0.715-0.979 eV for the case of Be, Mg, Ca, Sr and Ba and in the range of 0.865-1.294 eV for the case of Sc and Y. Among all the M-substituted metallocarbohedrynes we consider here, one of the isomers of Ti(6)Sc(2)C(12) is not only energetically more favorable but also exhibits a larger HOMO-LUMO gap of 1.294 eV. This result indicates that the Ti(6)Sc(2)C(12)(4) metallocarbohedryne should be less reactive than the Ti(8)C(12) metallocarbohedryne which has a narrow HOMO-LUMO gap of 0.146 eV. Moreover, we show that the intercluster interaction between two individual Ti(6)Sc(2)C(12)(4) metallocarbohedrynes is relatively weak compared to the Ti(8)C(12) dimer." @default.
• W2118034296 created "2016-06-24" @default.
• W2118034296 creator A5019796256 @default.
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• W2118034296 date "2012-01-01" @default.
• W2118034296 modified "2023-09-30" @default.
• W2118034296 title "Metal-substituted Ti8C12 metallocarbohedrynes: toward less reactive clusters as building blocks of cluster-assembled materials" @default.
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• W2118034296 doi "https://doi.org/10.1039/c2cp40509a" @default.
• W2118034296 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22688537" @default.
• W2118034296 hasPublicationYear "2012" @default.
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