Theoretical Investigation On The Structures And Properties Of Na_nP_n Clusters

Since the discoveries of fullerene C6o, highly symmetrical clusters with special structures composed of non-carbon elements, especially of metal elements have inspired physicists and chemists with great interest, because it can exhibit unusual stability and properties, which are very important as the building blocks for novel nanomaterials. In the current study, we perform a first-principles study of the binary metal clusters NanPn (n=7-13) to systematically explore their structural evolution and properties. The size-dependent structural and electronic properties of the binary metal clusters NanPn (n=7-13) have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. A number of new isomers are obtained for neutral NanPn clusters to probe the structural evolution. The calculated binding energy show the structural stabilities of the NanPn clusters increase with cluster size. While the second-order difference show the obvious odd-even alternation tendency with cluster size. In particular, the evidence of the existence of small inorganic double-helix NanPn chiral clusters, such as the familiar DNA structures. The lowest-energy structures of Na10P10and Na11P11are double-helix. In addition, the energy gap between HOMO and LUMO, the vertical ionization potentials (VIP) and the vertical electron affinities (VEA) are also calculated to study the chemical activity of the gold clusters. The frontier molecular orbitals are given to investigate the reason of the stabilities the NanPn inorganic double helices. We hope that our work will provide theoretical foundation in new nanomaterials with novel physical and chemical properties.