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Structures and stability of B-doped Al clusters: AlnB and AlnB2 (n=1–7).
- Source :
-
Journal of Chemical Physics . 11/22/2005, Vol. 123 Issue 20, p204315. 7p. 7 Diagrams, 2 Charts, 2 Graphs. - Publication Year :
- 2005
-
Abstract
- Various structural possibilities for AlnBm (n=1–7, m=1–2) neutral isomers were investigated using B3LYP/6-311G(d) and CCSD(T)/6-311G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. The B atom favors to locate over/inside of all clusters in this series. All structures of the AlnB (n=2–7) may be derived from capping/putting a B atom over/inside the Aln cluster. All AlnB2 (n=1–5) may be understood as two substitutions of Al atoms by B atoms in the Aln+2 molecule. The strong B–B bond is a dominant factor in the building-up principle of mixed AlnB2 neutral clusters. The second difference in energy showed that the AlnBm clusters with even n+m are more stable than those with odd n+m. Our results and analyses revealed that the mixed Al–B clusters exhibit aromatic behaviors. [ABSTRACT FROM AUTHOR]
- Subjects :
- *METAL clusters
*BORON
*ALUMINUM
*ISOMERISM
*DENSITY functionals
*QUANTUM chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 123
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 19246552
- Full Text :
- https://doi.org/10.1063/1.2130339