CMS-TR-20051027 | Technical Report | Centre for Modeling and Simulation

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://864230.efsst.group/reports/.
Notes, Published Reference, Etc.	Published as Physical Review B 73, 045406 (2006)
Contact	kanhere AT unipune.ac.in
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