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    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)