Ghazi Seyed Mohammad, Lee Mal-Soon, Kanhere D G
Department of Physics and Center for Modeling and Simulation, University of Pune, Ganeshkhind, Pune, India.
J Chem Phys. 2008 Mar 14;128(10):104701. doi: 10.1063/1.2839278.
In this paper we explore the effects of the electronic structure, the charge state, and the nature of energy distribution of isomers on the thermodynamic properties of sodium clusters. The focus of the work is to isolate the effects of these ingredients on thermodynamic behavior by choosing specific clusters. Toward this end we investigate Na(39) (-), Na(40), and Na(41) (+), which are the electronic closed shell systems which differ in number of atoms and charge state. We also examine Na(39), Na(39) (+), Na(40) (+), and Na(41) clusters having different charges of these clusters. Our density functional molecular dynamics simulations show that all electronic shell-closing clusters have similar melting temperature of approximately 310 K. Remarkably, it is observed that an addition of even one electron to Na(39) increases the melting temperature by about 40 K and makes the specific heat curve sharper. All the cationic clusters show broadened specific heat curves.
在本文中，我们探讨了异构体的电子结构、电荷状态和能量分布性质对钠簇热力学性质的影响。这项工作的重点是通过选择特定的簇来分离这些因素对热力学行为的影响。为此，我们研究了Na(39)(-)、Na(40)和Na(41)(+)，它们是原子数和电荷状态不同的电子闭壳层系统。我们还研究了这些簇具有不同电荷的Na(39)、Na(39)(+)、Na(40)(+)和Na(41)簇。我们的密度泛函分子动力学模拟表明，所有电子壳层封闭的簇都具有相似的熔点，约为310K。值得注意的是，观察到向Na(39)中添加哪怕一个电子都会使熔点升高约40K，并使比热曲线更尖锐。所有阳离子簇的比热曲线都变宽了。
