Theoretical Study of Structure and Stability of BnO and BnO2 Clusters

The structures and stabilities of BnO and BnO2 clusters with n ≤ 6 are studied systematically by using density-functional theory. The lowest-energy structures of BnO clusters favor two-dimensional, and can be obtained from Bn or Bn−1O. For BnO2, unexpectedly, all of the most stable BnO2 clusters but B6O2 are linear. Furthermore, in BnO2 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.