Ionization potential and electron affinity of VC n ( n=1–8) open-chain clusters: A theoretical study

Abstract

A DFT theoretical study of the VC n + , and VC n − ( n=1–8) open-chain clusters has been carried out using the B3LYP method. Results for several molecular properties which could help in their possible experimental characterization, such as equilibrium geometries, electronic energies, dipole moments, and vibrational frequencies are provided. For the VC n + open-chain clusters the lowest-lying states correspond to triplet states for n-odd members, whereas for n-even species the ground state is found to be a quintet one. In the case of VC n − species the electronic ground state is found to be a quintet for odd n and a triplet for even n. From the incremental binding energies we can deduce an even–odd parity effect, with n-odd clusters being more stable than n-even ones in the cationic clusters, whereas in the anionic system this effect is reversed. The ionization potentials and electron affinities of VC n linear clusters also exhibit a clear parity alternation trend, with n-even clusters having higher values than n-odd ones.