Theoretical Study of Structure and Stability of B n O and B n O2 Clusters

The structures and stabilities of B _n O and B _n O₂ clusters with n ≤ 6 are studied systematically by using density-functional theory. The lowest-energy structures of B _n O clusters favor two-dimensional, and can be obtained from B _n or B _n−1O. For B _n O₂, unexpectedly, all of the most stable B _n O₂ clusters but B₆O₂ are linear. Furthermore, in B _n O₂ clusters, the longer the distance between two O atoms, the more stable the structure. To investigate the relative stability of considered clusters, binding energies per atom, reaction energies, and fragmentation energies are also calculated and discussed.