First-principle molecular dynamics study of clusters:optimum valence bond scheme

Abstract

We present an optimum valence bond scheme to study stable geometric structures of clusters, by combining the characteristics of valence bonds and the first-prin ciple molecular dynamics simulation. With limited computational effort, we can o btain the properties of cluster Xm with m as large as possible, and th e properties of all clusters Xi (i<m), e.g., their stable geometric struct ures, electronic properties, etc. Consequently we can elucidate the evolution la w of clusters. We illustrate the optimum valence bond scheme with the second_row elements. The properties of three-atom clusters interestingly reflect the evolv ement law with atomic number of macroscopic properties of corresponding elements (melting and boiling points).