Theoretical design of new sandwich compounds of boron, carbon, nitrogen, and oxygen

Abstract

Energetic and structural characteristics of new sandwich compounds of the second row elements X(Y3)2 and X(Y4)2 (X = B5−, C4−, N3−, O2−, Y = C, Si) stabilized with lithium cations were investigated using the methods of density functional theory B3LYP/6-311+G(d,p) and ab initio MP2(full)/6-311+G(d,p). Carbon sandwich systems were found to be thermodynamically more stable than their silicon analogs. In all systems the formation of hypercoordinated central atom is observed. For the most representative structures the Bader topological analysis of electron density was performed. The key types of distortions in the silicon-containing systems were found.