Abstract
The structural properties of Si m Ge n clusters are investigated using both the tight-binding molecular dynamics (TBMD) and the ab initio simple and triple-coupled clusters [CCSD(T)] as well as the MP2/6–311G* methods. The TBMD scheme uses a minimal parameter basis and is formulated for heteroatomic systems. Excellent agreement is obtained between these methods, indicating transferability for the TBMD formulation.
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Andriotis, A.N., Menon, M. & Froudakis, G.E. Tight-Binding Molecular Dynamics Study of Heteronuclear Systems: Application to Si m Ge n Clusters. Journal of Cluster Science 10, 549–556 (1999). https://doi.org/10.1023/A:1021909225614
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DOI: https://doi.org/10.1023/A:1021909225614