, S. Ramasamy, and B. S. Murty
The grain boundary space charge depletion layer in nanocrystalline alpha phase CuSCN is investigated by studying electrical properties using impedance spectroscopic analysis in frequency domain. The measurements were performed at room temperature in wide frequency range 1 Hz to 1 MHz under various DC bias applied voltages ranges from 0 V to -2.1 V. The effect of bias on grain and grain boundary contribution electrical conductivity has been investigated by equivalent circuit model using non-linear least squares (NLLS) fitting of the impedance data. Three order of magnitude variation of grain boundary conductivity was observed for varying 0 V to -2.1 V. Variations in the σacclearly elucidate the DC bias is playing crucial role on grain boundary double Schottky barriers of nanocrystalline α-CuSCN.
− state of Sc2 was studied by the valence multireference configuration interaction method with single and double excitations plus Davidson correction (MRCISD(+Q)) at the complete basis set limit. The calculations were made under C2v symmetry restrictions, which allowed us to obtain at the dissociation limit the Sc atoms in different states (in all previous studies of Sc2 the D2hsymmetry group was employed). From the Mulliken population analysis and energy calculations follows that in the ground state Sc2 dissociates in one Sc in the ground state and the other in the second excited quartet state, 4Fu. The corrected parameters of the ground potential curve are the following: Re = 5.2 bohr, De = 50.37 kcal/mol, and ωe = 234.5 cm-1. The dissociation energy in respect to the dissociation on two Sc in the ground states was estimated as De = 9.98 kcal/mol.