First principles study of the structure, electronic state and stability of SinC-m anions

Structure, electronic state and energy of SinC- and SinC-2 (n=1-7) anions have been investigated using the density functional theory. Structural optimization and frequency analysis are performed at the level B3LYP/6-311G(d). The charged-induced structural changes in these anions have been discussed. The strong C-C bond is also favored over C-Si bonds in the SinC-m anions in comparison with corresponding neutral cluster. Among different SinC- and SinC-2 (n=1-7) anions, Si3C-, Si5C- and Si2C-2 are most stable. Their stability has a decreasing tendency with the increase in the size of these clusters