Aguado Andrés, López José M
Departamento de Física Teórica, Universidad de Valladolid, Valladolid 47011, Spain.
Phys Rev Lett. 2005 Jun 17;94(23):233401. doi: 10.1103/PhysRevLett.94.233401. Epub 2005 Jun 14.
The meltinglike transition in unsupported Na(N) clusters (N = 55, 92, 147, 181, 189, 215, 249, 271, 281 and 299) is studied by first-principles isokinetic molecular dynamics simulations. The irregular size dependence of the melting temperatures Tm observed in the calorimetry experiments of Schmidt et al. [Nature (London) 393, 238 (1998)] is quantitatively reproduced. We demonstrate that structural effects alone can explain all broad features of experimental observations. Specifically, maxima in Tm(N) correlate with high surface stability and with structural features such as a high compactness degree.
通过第一性原理等动力学分子动力学模拟研究了无支撑的钠团簇（N = 55、92、147、181、189、215、249、271、281和299）中的类熔化转变。定量再现了施密特等人[《自然》（伦敦）393, 238 (1998)]量热实验中观察到的熔化温度Tm的不规则尺寸依赖性。我们证明仅结构效应就能解释实验观察的所有主要特征。具体而言，Tm(N)中的最大值与高表面稳定性以及诸如高紧凑度等结构特征相关。
