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Theoretical study of the structures, stabilities, and electronic properties of neutral and anionic Ca2Si λn (n = 1–8, λ = 0, +1) clusters

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An Erratum to this article was published on 27 June 2014

Abstract

The structures, stabilities and electronic properties of neutral and cationic, calcium-doped, small silicon clusters Ca2Si λ n (n = 1–8, λ = 0, +1) have been systematically investigated by using the density functional theory method at the B3LYP/6-311G (d) level. The results show that the ground state optimal structures of the cationic and neutral clusters favour the three-dimensional structures for n = 3−8 respectively, and that the cationic Ca2Si + n clusters have the lowest-energy structures similar to those of neutral Ca2Si n clusters with the exception of Ca2Si +6 . The main configurations of the Ca2Si n isomers are not affected by removal of an electron, but the order of their stability is reversed. Based on the optimised geometries, the averaged binding energy (E b ), fragmentation energy (E f ), second-order energy difference (Δ 2 E), HOMO-LUMO energy gap (E gap ), adiabatic ionisation potential (AIP) and vertical ionisation potential (VIP) are analysed for the most stable structures. We found that Ca2Si5, Ca2Si7 and Ca2Si +7 clusters have the strongest relative stability, and that the positive charged clusters are more stable than the corresponding neutral ones.

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Authors and Affiliations

  1. Department of Physics, Nanyang Normal University, Nanyang, 473061, P.R. China

    Shuai Zhang, Chao Zheng He, Cheng Lu & Gen Quan Li

  2. Department of Chemistry, State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou, 730000, P.R. China

    Pan Pan Zhou

  3. State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012, P.R. China

    Cheng Lu

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  1. Shuai Zhang
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  2. Chao Zheng He
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  3. Pan Pan Zhou
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  4. Cheng Lu
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  5. Gen Quan Li
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Correspondence to Cheng Lu.

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Zhang, S., He, C.Z., Zhou, P.P. et al. Theoretical study of the structures, stabilities, and electronic properties of neutral and anionic Ca2Si λn (n = 1–8, λ = 0, +1) clusters. Eur. Phys. J. D 68, 105 (2014). https://doi.org/10.1140/epjd/e2014-40814-3

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