Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

文献情報

出版日 2015-06-16

DOI 10.1039/C5CP00700C

インパクトファクター 3.676

著者

Vu Thi Ngan, Ewald Janssens, Pieterjan Claes, André Fielicke, Minh Tho Nguyen, Peter Lievens

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要旨

Mass spectrometry experiments show an exceptionally weak bonding between Si7Mn+ and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn+ (n = 5–10) sizes. The Si7Mn+ cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn+ (n = 6–10) and Si7TM+ (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster–rare gas binding is for all clusters, except Si7Mn+ and Si7Zn+, predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si7Mn+ and Si7Zn+ shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes. Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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