Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters

The geometric structures, stabilities of various isomers in TiP10 anion, neutral and cation were studied via density functional theory (DFT-B3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP10 cluster. The most stable TiP10+ and TiP10- clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital (FMO) investigation suggests that the most important metal-ligand bond in sandwich structure is indeed a delta bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum (n-1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to the 3.45 eV and 3.18 eV.