Journal of Materials Science

, Volume 51, Issue 20, pp 9440–9454

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

Original Paper

DOI: 10.1007/s10853-016-0189-9

Cite this article as:
Zhang, S., Zhang, Y., Lu, Z. et al. J Mater Sci (2016) 51: 9440. doi:10.1007/s10853-016-0189-9
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Abstract

The structural and electronic properties of the global minimum structures of neutral, anionic and cationic CLinμ(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 CLin 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 Lin cages. There were only minor differences in the structure between the neutral and charged CLin 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 CLin 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 CLi11−1 cluster was analyzed based on the AdNDP method, and static polarizabilities of CLinμ clusters are discussed.

Supplementary material

10853_2016_189_MOESM1_ESM.doc (626 kb)
Supplementary material 1 (DOC 626 kb)

Funding information

Funder NameGrant NumberFunding Note
National Natural Science Foundation of China
  • 11304167 and 51374132
Program for Science and Technology Innovation Talents in Universities of Henan Province
  • 15HASTIT020
Special Program for Applied Research on Wuper Computation of the NSFC-Guangdong Joint Fund

    Copyright information

    © Springer Science+Business Media New York 2016

    Authors and Affiliations

    1. 1.Department of PhysicsNanyang Normal UniversityNanyangChina
    2. 2.College of Physics and Electronic InformationLuoyang Normal UniversityLuoyangChina

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