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Ab-Initio Simulations to Study the Configurational Entropy of Column IV Microclusters

  • Stefan Klemm (a1), David A. Drabold (a2) and Otto F. Sankey (a3)


We directly simulate the dynamics of carbon and silicon clusters to study the relevance of the probability distribution of coordinates to experimentally measured phenomena. We believe that the high temperature conformations are not necessarily related to the ground state minimum, and that care should be exercised when comparing ground state T = 0 calculations to experiments performed at high temperature.



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12. The quenching algorithm removes all kinetic energy from the system when the kinetic energy reaches a maximum. In the microcanonical ensemble, this is the point in coordinate space where the potential is a near a minimum. After the quench, the system evolves at the new constant energy until the kinetic energy again reaches a maximum and the system is again quenched. This procedure is repeated until a force criterion for convergence is reached. This criterion was typically that all forces be ≤ 10-5 eV/°A.
13. We used psuedo-atomic cutoff of rc = 5.0aB for these calculations. See Drabold, this volume, or reference [7].


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