We have designed numerous models of CnP3+ (n=1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The C nP3+ (n=1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.
Scopus Subject Areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Binary cluster cations
- Density function study
- Phosphorus-doped carbon clusters