Abstract

Ge n Sn ( n=1–4) clusters under the constraint of well defined point-group symmetry with spin going from S=0 to S=2 are investigated computationally using density functional approach. In particular, geometry optimizations under the constraint of well-defined point-group symmetry are carried out at the MP2 and B3LYP levels employing the LanL2DZ and SDD basis sets, respectively. Equilibrium geometry and stability, along with natural population and enthalpy of reaction, of Ge n Sn ( n=1–4) clusters are calculated and discussed, together with fragmentation energy and dissociation pathway. Equilibrium geometry and enthalpy of reaction of Ge n Sn ( n=1–4) clusters are in good agreement with the experimental and theoretical data available.

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