Revanth Kodoru, Atanu Saha, et al.
arXiv
We explore in detail the transferability of classical bulk-derived potentials to microclusters, in the case of silicon. We present a critical comparison of the results of our computer simulations performed both with the local-density-functional (LDF) Car-Parrinello method and with published potentials obtained from fitting to LDF calculations of bulk properties. We show quantitatively that classical potentials give only a poor description of the potential-energy surface of the microclusters. For the latter we provide much of the information needed to construct an improved classical scheme. © 1990 The American Physical Society.
Revanth Kodoru, Atanu Saha, et al.
arXiv
Ronald Troutman
Synthetic Metals
H.D. Dulman, R.H. Pantell, et al.
Physical Review B
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Chemistry of Materials