In silico search for planar hexacoordinate Silicon atom: A kinetically
viable species
Abstract
In silico search for planar hexacoordinate silicon center has been
initiated by global minimum screening with density functional theory and
energy refinement using coupled cluster theory. The search resulted in a
local minimum of SiAl3Mg3H2+ structure which contains a planar
hexacoordinate silicon center (phSi). The phSi structure is 5.8 kcal/mol
higher in energy than the global minimum. However, kinetic studies
reveal that the local minimum structure has enough stability to be
detected experimentally. Born-Oppenheimer molecular dynamics (BOMD)
simulations reveal that the phSi structure can be maintained up to 400
K. The formation of multiple bonds between the central silicon atom and
framework aluminium atom is the key stabilizing factor for the planar
structure.