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Evolution of the charged structures for small Sin clusters

Gui-Ying Wang, Bao-Xing Li, Xiao Zhang, Zhi-Wei Ma, Jiao-Jiao Gu, Guo-Bao Li

We have investigated the evolution of the ground state structures for small Sin (n=4-10) clusters as a function of charging by using Full-Potential Linear- Muffin-Tin-OrbitalMolecular-Dynamics (FP-LMTO-MD)method.Most of the ionic geometrical configurations from the neutral cluster structures still keep original geometrical configurations except for local structural distortion. The structural distortion is different for different Si clusters with increasing charging. The electrostatic repulsion among the charged atoms and the change of bonding characteristic for some atoms cause the distortion. However, some of the multiply charged structures from the neutral cluster structures are not global minima. We have obtained their ground state structures for Sin M (n=4-10, M=0, 1, 2, 3, 4) clusters by the Amsterdam Density Functional (ADF) combined with a single-parent evolution algorithm.