Joshi Kavita, Krishnamurty Sailaja, Kanhere D G
Department of Physics and Center for Modeling and Simulation, University of Pune, Ganeshkhind, Pune-411 007, India.
Phys Rev Lett. 2006 Apr 7;96(13):135703. doi: 10.1103/PhysRevLett.96.135703.
Recent experimental reports bring out extreme size sensitivity in the heat capacities of gallium and aluminum clusters. In the present work we report results of our extensive ab initio molecular dynamical simulations on Ga30 and Ga31, the pair which has shown rather dramatic size sensitivity. We trace the origin of this size sensitive heat capacities to the relative order in their respective ground state geometries. Such an effect of nature of the ground state on the characteristics of heat capacity is also seen in case of small gallium and sodium clusters, indicating that the observed size sensitivity is a generic feature of small clusters.
近期的实验报告揭示了镓和铝团簇的热容对尺寸具有极高的敏感性。在本工作中，我们报告了对Ga30和Ga31进行广泛的从头算分子动力学模拟的结果，这一对团簇展现出了相当显著的尺寸敏感性。我们将这种尺寸敏感的热容的起源追溯到它们各自基态几何结构的相对顺序。在小尺寸的镓和钠团簇中也观察到了基态性质对热容特性的这种影响，这表明所观察到的尺寸敏感性是小团簇的一个普遍特征。
