Surendra B. Anantharaman, Joachim Kohlbrecher, et al.
MRS Fall Meeting 2020
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.
Surendra B. Anantharaman, Joachim Kohlbrecher, et al.
MRS Fall Meeting 2020
David B. Mitzi
Journal of Materials Chemistry
F.J. Himpsel, T.A. Jung, et al.
Surface Review and Letters
R.J. Gambino, N.R. Stemple, et al.
Journal of Physics and Chemistry of Solids