title: Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects.
abstract: 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.
authors.affiliation: Department of Chemistry, Quy Nhon University, Quy Nhon, Vietnam. vuthingan@qnu.edu.vn.
authors.forename: Vu Thi
authors.initials: VT
authors.lastname: Ngan
authors.forename: Ewald
authors.initials: E
authors.lastname: Janssens
authors.forename: Pieterjan
authors.initials: P
authors.lastname: Claes
authors.forename: André
authors.initials: A
authors.lastname: Fielicke
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen
authors.forename: Peter
authors.initials: P
authors.lastname: Lievens