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Technical Report CMS-TR-20051027


Title Size-Sensitive Melting Characteristics of Gallium Clusters: Comparison of Experiment and Theory for Ga17+ and Ga20+
Author/s Sailaja Krishnamurty, S. Chacko, D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


G. A. Breaux, C. M. Neal, M. F. Jarrold
Chemistry Department, Indiana University, 800 East Kirkwood Avenue, Bloomington, Indiana 47405-7102, USA
Abstract Experiments and simulations have been performed to examine the finite-temperature behavior of Ga17+ and Ga20+ clusters. Specific heats and average collision cross sections have been measured as a function of temperature, and the results compared to simulations performed using first-principles density functional molecular dynamics. The experimental results show that while Ga17+ apparently undergoes a solid-liquid transition without a significant peak in the specific heat, Ga20+ melts with a relatively sharp peak. Our analysis of the computational results indicate a strong correlation between the ground-state geometry and the finite temperature behavior of the cluster. If the ground-state geometry is symmetric and "ordered" the cluster is found to have a distinct peak in the specific heat. However, if the ground-state geometry is amorphous or "disordered" the cluster melts without a peak in the specific heat.
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Citing This Document Sailaja Krishnamurty, S. Chacko, D. G. Kanhere, G. A. Breaux, C. M. Neal, and M. F. Jarrold , Size-Sensitive Melting Characteristics of Gallium Clusters: Comparison of Experiment and Theory for Ga17+ and Ga20+ . Technical Report CMS-TR-20051027 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2005); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review B 73, 045406 (2006)
Contact kanhere AT unipune.ac.in
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