Structural and static electric response properties of highly symmetric lithiated silicon cages: theoretical predictions.

摘要: It is shown by density functional theory calculations that high symmetry silicon cages can be designed coating with Li atoms. The resulting highly symmetric lithiated (up to D5d symmetry) are low-lying true minima of the energy hypersurface binding energies order 4.6 eV per Si atom and moderate highest occupied molecular orbital– lowest unoccupied orbital gaps. Moreover, relying on a systematic study electric response properties obtained ab initio (Hartree–Fock, MP2, configuration interaction singles (CIS)) (B3LYP, B2PLYP, CAM-B3LYP) methods, it lithium has large impact magnitude their second hyperpolarizabilities hyperpolarizable species. Such character directly connected increase in excited states triggered between cage surrounding V C 2012 Wiley Periodicals, Inc.