Abstract
The structures and energies of LixSix(x=1–4) were investigated by the DFT and MP2 methods by using a variety of basis sets of 6-31G(d), 6-311+G(2df), and cc-pVXZ (X=T, Q, 5). Two singlet low-lying doubly-bridged bent (C2v) and planar (D2h) structures are found to be the global minimum and a transition state on the potential energy surface of Li2Si2, respectively. The preference of polylithium compounds LixSix(x=2–4) for nonclassical structures can be taken as an indication that the extensive bonding prevails presumably owing to ionic contribution.
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