Laser & Optoelectronics Progress, Volume. 60, Issue 1, 0102001(2023)

Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters

Jiaxiu Li1, Jiangshui Guo1, Lin Cheng1, Mengjiao Guo1, Ziang Wang1, Chenggang Li1,2、*, and Yingqi Cui1
Author Affiliations
  • 1College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, Henan, China
  • 2School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, Henan, China
  • show less
    References(44)

    [1] Liu Z P, Jiang R, Pang K J. Highly sensitive detection of copper ions by reduced glutathione modified gold nanocluster fluorescence sensor[J]. Laser & Optoelectronics Progress, 58, 1404002(2021).

    [2] Sannomiya H, Takada N, Suzuki K et al. Real-time spatiotemporal division multiplexing electroholography for 1, 200, 000 object points using multiple-graphics processing unit cluster[J]. Chinese Optics Letters, 18, 070901(2020).

    [3] Li C G, Zhang J, Shen Z G et al. Investigation of structure, electronic and spectral properties of NiB20- cluster[J]. Acta Optica Sinica, 40, 2016001(2020).

    [4] Xu Q, Wang J, Zhang Q D et al. Solution-processed lead-free bulk 0D Cs3Cu2I5 single crystal for indirect gamma-ray spectroscopy application[J]. Photonics Research, 9, 351-356(2021).

    [5] Zheng M, Yu Q N, Tai H X et al. Experimental investigation of spontaneous emission characteristics of InGaAs-based indium-rich cluster-induced special quantum structure[J]. Chinese Optics Letters, 18, 051403(2020).

    [6] Holmes J D, Johnston K P, Doty R C et al. Control of thickness and orientation of solution-grown silicon nanowires[J]. Science, 287, 1471-1473(2000).

    [7] Haertelt M, Lyon J T, Claes P et al. Gas-phase structures of neutral silicon clusters[J]. The Journal of Chemical Physics, 136, 064301(2012).

    [8] Vogel M, Kasigkeit C, Hirsch K et al. 2p core-level binding energies of size-selected free silicon clusters: chemical shifts and cluster structure[J]. Physical Review B, 85, 195454(2012).

    [9] Lu S J. Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au2Sin (n = 8-20) clusters[J]. Physical Chemistry Chemical Physics, 22, 25606-25617(2020).

    [10] Chen Z H, Ai L N, Li Y X et al. Density functional theory investigation on cluster assembled Gd-encapsulated Si nanowires[J]. Physics Letters A, 384, 126848(2020).

    [11] Li C G, Chen W G, Cui Y Q et al. Structures, stabilities and electronic properties of the bimetal V2-doped Sin (n=1-10) clusters: a density functional investigation[J]. The European Physical Journal D, 74, 111(2020).

    [12] Lu S J, Xu X L, Xu H G et al. Structural evolution and bonding properties of Au2Sin-/0 (n = 1-7) clusters: Anion photoelectron spectroscopy and theoretical calculations[J]. The Journal of Chemical Physics, 148, 244306(2018).

    [13] Zhao Y R, Bai T T, Jia L N et al. Probing the structural and electronic properties of neutral and anionic lanthanum-doped silicon clusters[J]. The Journal of Physical Chemistry C, 123, 28561-28568(2019).

    [14] Bae G T. Density functional theory calculations of geometrical and electronic properties of neutral and charged silicon oxide clusters[J]. Bulletin of the Korean Chemical Society, 40, 780-786(2019).

    [15] Pham H T, Majumdar D, Leszczynski J et al. 4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model[J]. Physical Chemistry Chemical Physics: PCCP, 19, 3115-3124(2017).

    [16] Claes P, Janssens E, Ngan V T et al. Structural identification of caged vanadium doped silicon clusters[J]. Physical Review Letters, 107, 173401(2011).

    [17] Wang J G, Zhao J J, Ma L et al. Stability and magnetic properties of Fe encapsulating in silicon nanotubes[J]. Nanotechnology, 18, 235705(2007).

    [18] Janssens E, Lievens P. Growth mechanisms for doped clusters[J]. Advances in Natural Sciences: Nanoscience and Nanotechnology, 2, 023001(2011).

    [19] Zheng W J, Nilles J M, Radisic D et al. Photoelectron spectroscopy of chromium-doped silicon cluster anions[J]. The Journal of Chemical Physics, 122, 071101(2005).

    [20] Claes P, Ngan V T, Haertelt M et al. The structures of neutral transition metal doped silicon clusters, SinX (n = 6-9; X = V, Mn)[J]. The Journal of Chemical Physics, 138, 194301(2013).

    [21] Koyasu K, Atobe J, Akutsu M et al. Electronic and geometric stabilities of clusters with transition metal encapsulated by silicon[J]. The Journal of Physical Chemistry A, 111, 42-49(2007).

    [22] Li Y J, Tam N M, Claes P et al. Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, SinCo (n = 10-12)[J]. The Journal of Physical Chemistry A, 118, 8198-8203(2014).

    [23] Fu Y X, Wang Q, Lü S B et al. Density functional theory investigation on Co-doped silicon clusters, CoSin(n=6-9)[J]. Journal of Atomic and Molecular Physics, 28, 859-865(2011).

    [24] Yang B, Xu X L, Xu H G et al. Structural evolution and electronic properties of CoSin- (n = 3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations[J]. Physical Chemistry Chemical Physics: PCCP, 21, 6207-6215(2019).

    [25] Tran V T. Electronic states of CoSin–/0/+ (n = 1-3) clusters from density matrix renormalization group-CASPT2 calculations[J]. The Journal of Physical Chemistry A, 125, 5800-5810(2021).

    [26] Robles R, Khanna S N. Stable T2Sin (T=Fe, Co, Ni, 1≤n≤8) cluster motifs[J]. The Journal of Chemical Physics, 130, 164313(2009).

    [27] Li Y J, Tam N M, Woodham A P et al. Structure dependent magnetic coupling in cobalt-doped silicon clusters[J]. The Journal of Physical Chemistry C, 120, 19454-19460(2016).

    [28] Wang Y C, Lü J, Zhu L et al. Crystal structure prediction via particle-swarm optimization[J]. Physical Review B, 82, 094116(2010).

    [29] Wang Y C, Lü J, Zhu L et al. CALYPSO: a method for crystal structure prediction[J]. Computer Physics Communications, 183, 2063-2070(2012).

    [30] Wang Y C, Miao M S, Lü J et al. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm[J]. The Journal of Chemical Physics, 137, 224108(2012).

    [31] Lu C, Miao M S, Ma Y M. Structural evolution of carbon dioxide under high pressure[J]. Journal of the American Chemical Society, 135, 14167-14171(2013).

    [32] Zhao Y R, Xu Y Q, Chen P et al. Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions[J]. Results in Physics, 26, 104341(2021).

    [33] Li C G, Li H J, Cui Y Q et al. A density functional investigation on the structures, electronic, spectral and fluxional properties of VB20-cluster[J]. Journal of Molecular Liquids, 339, 116764(2021).

    [34] Jin S Y, Chen B L, Kuang X Y et al. Structural and electronic properties of medium-sized aluminum-doped boron clusters AlBn and their anions[J]. The Journal of Physical Chemistry C, 123, 6276-6283(2019).

    [35] Pang J F, Jin W Y, Kuang X Y et al. Two-dimensional Fe8N nanosheets: ferromagnets and nitrogen diffusion[J]. The Journal of Physical Chemistry Letters, 12, 8453-8459(2021).

    [36] Chen B L, Sun W G, Kuang X Y et al. Structural stability and evolution of medium-sized tantalum-doped boron clusters: a half-sandwich-structured TaB12- cluster[J]. Inorganic Chemistry, 57, 343-350(2018).

    [37] Li C G, Shen Z G, Zhang J et al. Analysis of the structures, stabilities and electronic properties of MB16- (M = V, Cr, Mn, Fe, Co, Ni) clusters and assemblies[J]. New Journal of Chemistry, 44, 5109-5119(2020).

    [38] Lu C, Gong W G, Li Q et al. Elucidating stress–strain relations of ZrB12 from first-principles studies[J]. The Journal of Physical Chemistry Letters, 11, 9165-9170(2020).

    [39] Becke A D. Density-functional thermochemistry. III. The role of exact exchange[J]. The Journal of Chemical Physics, 98, 5648-5652(1993).

    [40] Krishnan R, Binkley J S, Seeger R et al. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions[J]. The Journal of Chemical Physics, 72, 650-654(1980).

    [41] Frish M J, Trucks G W, Schlegel H B et al[M]. Gaussian 09(2009).

    [42] Lu T, Chen F W. Multiwfn: a multifunctional wavefunction analyzer[J]. Journal of Computational Chemistry, 33, 580-592(2012).

    [43] Tozer D J, Handy N C. Improving virtual Kohn-Sham orbitals and eigenvalues: application to excitation energies and static polarizabilities[J]. The Journal of Chemical Physics, 109, 10180-10189(1998).

    [44] Zhang S, Dai W, Liu H Z et al. Geometrical and electronic structure of the Ba-doped Sin (n = 1-12) cluster: a density functional study[J]. Journal of Molecular Structure, 1075, 220-226(2014).

    Tools

    Get Citation

    Copy Citation Text

    Jiaxiu Li, Jiangshui Guo, Lin Cheng, Mengjiao Guo, Ziang Wang, Chenggang Li, Yingqi Cui. Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters[J]. Laser & Optoelectronics Progress, 2023, 60(1): 0102001

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category: Atomic and Molecular Physics

    Received: Oct. 8, 2021

    Accepted: Dec. 13, 2021

    Published Online: Dec. 5, 2022

    The Author Email: Li Chenggang (chenggangli@zznu.edu.cn)

    DOI:10.3788/LOP212655

    Topics