화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.1, 473-475, 1994
Ab-Initio Molecular-Dynamics Study on the Thermal-Stability of Na-8 Microcluster
The thermal stability of a Na-8 microcluster has been modeled with the first principles quantum molecular dynamics technique. Three distinct transitions were observed and characterized with the calculation of their phonon spectra. The results show that Na-8 cluster can exist in rigid, disordered and liquidlike phases. These observations substantiate a previous classical molecular dynamics calculation using an empirical potential.