Abstract
In the study of cationic phosphorus clusters produced in direct laser vaporization, it has been realized that P8 and P9/+ are entities to be considered in mass spectrum interpretation. We acquired 20 P8 and 19 P9/+ isomers with molecular graphics and then carried out optimizations with molecular mechanics, PM3 semi-empirical and ADF density functional calculations. In these isomers, the phosphorus atoms adopt twofold, threefold or fourfold coordination. According to the bonding energies, the cage-shape models are more stable than the planar ones, and the models with a large planar ring are the least stable. The most stable curtcane P8 structure with 12 single bonds was adopted as the basic unit for polymerization. By adding a phosphorus atom to the bottom right side of cuneane and assuming a positive charge for optimization, we derived P9/+ isomers and identified the one with the lowest bonding energy. We detected that the P9/+ isomers with double bonds are less stable and the distortion of P9/+ isomers with high symmetry would result in lower bonding energies. (C) 2000 Elsevier ScienCe B.V.
Original language | English |
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Pages (from-to) | 195-201 |
Number of pages | 7 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 499 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 17 Mar 2000 |
Scopus Subject Areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry
User-Defined Keywords
- Density functional
- Isomers P, P/
- Molecular graphics
- Molecular mechanics
- Phosphorus clusters