Theoretical Study of Na Clusters by First Principle Molecular Dynamics Calculations

Abstract

Based on molecular dynamics simulations with first-principle forces, we have studied the Na clusters. Comparing with available high-precision experimental data (e.g., geometric structure o f Nag), we then can assess validity of various first-principle theoretical methods. The first-principle molecular dynamics method is a powerful tool to study properties o f clusters. Therefore, we can elucidate evolution of growth o f Na clusters.