Small carbon clusters doped with early transition metals: a theoretical study of ScCn, ScCn+, and ScCn- (n = 1-8) open-chain clusters.
A theoretical study of the ScCn, ScCn+, and ScCn- (n = 1-8) open-chain clusters has been carried out. Predictions for their electronic energies, rotational constants, dipole moments and vibrational frequencies have been made using the B3LYP method with different basis set including effective core potentials, ECPs. For the ScCn open-chain clusters the lowest-lying states correspond to quartet states for n-odd members, whereas for n-even species the ground state is found to be a doublet. In the cationic and anionic species, the electronic ground state is found to be a singlet for even n and a triplet for odd n. An even-odd parity effect (n-even clusters being more stable than n-odd ones) is observed in neutral and charged clusters. Ionization energies and electron affinities also exhibit a clear parity alternation trend, with n-even clusters having higher values than n-odd ones.
Redondo
Pilar
P
Departamento de Química Física y Química Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain. predondo@qf.uva.es
Barrientos
Carmen
C
Largo
Antonio
A