Free energy and surface tension of arbitrarily large ... - CalTech Authors

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Division of Chemistry and Chemical Engineering (CN 8723), California Institute of ... Center, Beckman Institute (139-74), California Institute of Technology, ...
Free energy and surface tension of arbitrarily large Mackay icosahedral clusters Richard B. McClurg and Richard C. Flagan Division of Chemistry and Chemical Engineering (CN 8723), California Institute of Technology, Pasadena, California 91125

W. A. Goddard IIIa) Division of Chemistry and Chemical Engineering (CN-8723) and Materials and Molecular Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125

~Received 26 August 1994; accepted 11 November 1994! We present a model for predicting the free energy of arbitrarily large Mackay icosahedral clusters. van der Waals clusters are experimentally observed to be particularly stable at magic numbers corresponding to these structures. Explicit calculations on the vibrational states were used to determine the spectrum of fundamental frequencies for smaller ~