Structure identification of Transition Metal Doped Silicon Clusters

May 18, 2016, 2:45 PM
8h 15m



Mr Yejun LI (Solid State Physics and Magnetism Section, KULeuven)


Metal doped silicon clusters have attracted a lot of interest the past decades. Fundamental understanding of small metal doped silicon clusters and their bonding is relevant for nanoscale silicon components in optoelectronic and semiconductor devices. Here, we have explored the geometric, electronic and magnetic properties of cationic doped silicon clusters (Si_nAg^+ (n = 6−15), Si_nAu^+ (n = 2−15), Si_nCo^+ (n = 5−8) and Si_nCo_2^+ (n = 8−12)) using infrared multiple photon dissociation (IR-MPD) and of neutral Si_nCo (n = 10−12) clusters by tunable IR-UV two-color ionization, both in combination with density functional theory computations. Based on the comparison of experimental and calculated IR spectra for the identified low energy isomers, structures are assigned. It is found that the coinage metal dopants (Ag and Cu) prefer adsorption positions with a low coordination number up to n = 15, which is different from dopants with unfilled d shells (V, Mn, and Co). Endohedral caged structures are found for Si_nCo with n = 10−12. In particular, interesting magnetic properties are found for the doubly doped Si_nCo_2^+ (n = 8−12) clusters.

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