Stabilization of flat aromatic Si6 rings analogous to benzene: ab initio theoretical prediction.
It is shown by ab initio calculations, based on density functional (DFT/B3LYP), and high level coupled-cluster [CCSD(T)] and quadratic CI [QCISD(T)] methods, that flat aromatic silicon structures analogous to benzene (C6H6) can be stabilized in the presence of lithium. The resulting planar Si6Li6 structure is both stable and aromatic, sharing many key characteristics with benzene. To facilitate possible synthesis and characterization of these species, routes of formation with high exothermicity are suggested and several spectral properties (including optical absorption, infrared, and Raman) are calculated.
Zdetsis
Aristides D
AD
Department of Physics, University of Patras, Patras, GR 26500, Greece. zdetsis@upatras.gr