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  1. No Access

    Article

    Computational Studies on the ScnNm (n + m=10) Clusters: Structure, Electronic and Vibrational Properties

    Besides the size and structure, compositions also dramatically affect the properties of clusters. In fact, the increased degree of freedom poses much more challenges to determine the global minimum structure o...

    Cheng-Gang Li, **-Cheng Zhou, Yan-Fei Hu, Bao-Zeng Ren… in Journal of Cluster Science (2018)

  2. No Access

    Article

    Structures, stabilities, and electronic properties of the neutral and anionic Si n Sm λ (n = 1–9, λ = 0, −1) clusters: comparison with pure silicon clusters

    Geometric structures, stabilities, and electronic properties of Si n+1 λ and Si

    Cheng-Gang Li, Li-Jun Pan, Peng Shao, Li-** Ding… in Theoretical Chemistry Accounts (2015)

  3. No Access

    Article

    A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

    The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic p...

    Ya-Ru Zhao, **ao-Yu Kuang, Peng Shao, Cheng-Gang Li… in Journal of Molecular Modeling (2012)