Journal of Chemical Physics, Vol.105, No.12, 5048-5060, 1996
Structure and Bonding in Mixed Silicon-Carbon Clusters and Their Anions
Density functional calculations with simulated annealing have been performed for singly charged mixed silicon-carbon cluster anions SinCm- and for neutral SinCm clusters with up to eight atoms. The calculations predict the existence of a number of previously unknown isomers and identify two classes of anion structure : carbon-rich (chainlike) and silicon-rich (three-dimensional), with pronounced differences in the vertical detachment energies (VDE, transitions to states of the neutral clusters). The results provide insight into recent photoelectron detachment measurements on the anions.
Keywords:EXPERIMENT PHOTOELECTRON DETACHMENT;VIBRATIONAL-SPECTRA;INFRARED-SPECTRUM;AB-INITIO;ELECTRONIC-STRUCTURES;GRADIENT CORRECTIONS;LINEAR SI2C3;SPECTROSCOPY;ABINITIO;STATES