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• W1853391150 endingPage "20902" @default.
• W1853391150 startingPage "20897" @default.
• W1853391150 abstract "The structures, stabilities and electronic properties of endohedral and exohedral B38 fullerenes with transition metal atoms (M = Sc, Y, Ti, Nb, Fe, Co, Ni) are studied using all-electron density functional theory. M@B38 (M = Sc, Y, Ti) possess endohedral structures as their lowest energy structures, while Nb, Fe, Co and Ni atoms favor the coordination of B38 fullerenes in an exohedral manner. Sizable HOMO-LUMO gaps and high binding energies imply the viability of M@B38 towards experimental realization. The distributions of electron density and frontier orbitals are analyzed in detail. The analysis of vertical ionization potential and vertical electron affinity indicates that M@B38 are good electron acceptors and bad electron donors." @default.
• W1853391150 created "2016-06-24" @default.
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• W1853391150 date "2015-01-01" @default.
• W1853391150 modified "2023-10-16" @default.
• W1853391150 title "DFT study on endohedral and exohedral B₃₈fullerenes: M@B₃₈(M = Sc, Y, Ti) and M&B₃₈(M = Nb, Fe, Co, Ni)" @default.
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• W1853391150 doi "https://doi.org/10.1039/c5cp03378k" @default.
• W1853391150 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26214310" @default.
• W1853391150 hasPublicationYear "2015" @default.
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