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Journal of Materials Science
Erschienen in: Journal of Materials Science 20/2016

11.07.2016 | Original Paper

Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLi n μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method

verfasst von: Shuai Zhang, Yu Zhang, Zhiwen Lu, Xianbo Shen, Genquan Li, Feng Peng, Xiaoning Bu

Erschienen in: Journal of Materials Science | Ausgabe 20/2016

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Abstract

The structural and electronic properties of the global minimum structures of neutral, anionic and cationic CLi n μ (n = 2–20; μ = 0, ±1) clusters were systematically investigated using the unbiased CALYPSO structure searching method in conjunction with density functional theory calculations at the B3LYP/6-311+G* level of theory. It was found that the ground-state structures of neural CLi n clusters exhibit linear and planar configurations at n = 2 and 3, respectively, above which three-dimensional configurations are preferred with C and several Li atoms encapsulated into the Li n cages. There were only minor differences in the structure between the neutral and charged CLi n clusters, which is in accordance with the calculated results of ionization potential and electron affinity. However, the addition/removal of one electron to/from the neutral species had a significant effect on the stabilities of the resulting charged clusters. The averaged binding energy indicated that cationic CLi n clusters show relatively higher stabilities. Pronounced odd–even alternations were observed in the fragmentation energy, second-order energy difference and HOMO–LUMO energy gaps. Finally, detailed chemical bonding of the CLi 11 −1 cluster was analyzed based on the AdNDP method, and static polarizabilities of CLi n μ clusters are discussed.
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Nächster Artikel Photosynthesis of poly(glycidyl methacrylate) microspheres: a component for making covalently cross-linked colloidosomes and organic/inorganic nanocomposites

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Metadaten
Titel
Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLi n μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method
verfasst von
Shuai Zhang
Yu Zhang
Zhiwen Lu
Xianbo Shen
Genquan Li
Feng Peng
Xiaoning Bu
Publikationsdatum
11.07.2016
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 20/2016
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-016-0189-9

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