Size-sensitive melting characteristics of gallium clusters: comparison of experiment and theory for Ga17+ and Ga20+

Krishnamurty, Sailaja ; Chacko, S. ; Kanhere, D. G. ; Breaux, G. A. ; Neal, C. M. ; Jarrold, M. F. (2006) Size-sensitive melting characteristics of gallium clusters: comparison of experiment and theory for Ga17+ and Ga20+ Physical Review B, 73 (4). 045406_1-045406_7. ISSN 0163-1829

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Official URL: http://prb.aps.org/abstract/PRB/v73/i4/e045406

Related URL: http://dx.doi.org/10.1103/PhysRevB.73.045406

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.

Item Type:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:16184
Deposited On:15 Nov 2010 14:04
Last Modified:17 May 2016 00:59

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