Structural and electronic properties of V2Bn (n = 1-10) clusters

- Ground state isomers of V2Bn clusters are presented.
- The growth pattern of V2Bn clusters is discussed.
- V2B6 is found to be the magically stable cluster.
- The different ground state structure of V2Bn from that of Ta2Bn is caused by the small atomic radius of V atom.

Inspired by the discovery of a series of Ta2Bn clusters, the geometric structures, stabilities, and electronic properties of V2Bn clusters up to n = 10 have been systematically investigated based on the density-functional B3LYP method and the CCSD(T) method. Among the small size clusters, the V2B5 cluster was observed to have different geometric motif than Sc2B5, Ti2B5 and Ta2B5. For V2Bn clusters with an n ⩾ 6, the bipyramidal structure is energetically favored, as for Sc2Bn and Ti2Bn. The second-order difference of energies, binding energies, dissociation energies, vertical ionization potentials, vertical electron affinities and chemical hardness of the V2Bn clusters were calculated and analyzed. The V2B6 cluster was determined to be stable thermodynamically and might be observed in a future experiment. To understand the stability of the V2B6 cluster, a detailed inspection of its occupied valence orbitals was performed.