Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters.

摘要: The global minimum structures of pure and boron doped silver clusters up to 16 atoms are determined through ab initio calculations unbiased structure searching methods. structural electronic properties neutral, anionic, cationic AgnB (n ≤ 15) AgnB2 14) much distinct from those the corresponding silver. Considering that Ag B possess one three valence electrons, respectively, both single double boron-atom with even number electrons more stable than odd a feature also observed in clusters. We demonstrate species count 8 14 appear be magic numbers enhanced stability irrespective component or charged state. A new putative Ag13– cluster, high symmetry C2v, is unexpectedly as ground state, which lower energy previous suggested bilayer structure.