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Hydrogenation of B: A Planar-to-Icosahedral Structural Transition in BH ( n = 1-6) Boron Hydride Clusters.
- Source :
- Journal of Cluster Science; Sep2011, Vol. 22 Issue 3, p525-535, 11p
- Publication Year :
- 2011
-
Abstract
- A systematic density functional theory and wave function theory investigation performed in this work reveals a planar-to-icosahedral structural transition between n = 4-5 in the partially hydrogenated BH clusters ( n = 1-6) upon hydrogenation of all-boron B. Coupled cluster calculations with triple excitations (CCSD(T)) indicate that a distorted icosahedral BH cluster with C symmetry is overwhelmingly favored (by 35 kcal/mol) over the recently proposed perfectly planar borozene (D BH) (Szwacki et al., Nanoscale Res Lett 4:1085, 2009) which proves to be a high-lying local minimum. A similar 2D-3D structural transition occurs to the corresponding boron boronyl analogues of B(BO) with n -BO terminals. Detailed adaptive natural density partitioning (AdNDP) analyses reveal the bonding patterns of these quasi-planar or cage-like clusters which are characterized with delocalized σ and π molecular orbitals. The electron detachment energies of the concerned anions and excitation energies of the neutrals are also predicted to facilitate their future experimental characterizations. [ABSTRACT FROM AUTHOR]
- Subjects :
- DENSITY functionals
MICROCLUSTERS
WAVE functions
BORON
ANIONS
Subjects
Details
- Language :
- English
- ISSN :
- 10407278
- Volume :
- 22
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Journal of Cluster Science
- Publication Type :
- Academic Journal
- Accession number :
- 65923293
- Full Text :
- https://doi.org/10.1007/s10876-011-0408-0