Electronic Structure of Clusters Modeling Silica
John Wiley & Sons, Inc.
Self‐consistent‐field‐Xα‐scattered wave calculations on clusters Si2O76− and H6Si2O7 modeling silica have been performed. Incorporation of Si 3d orbitals produces significant changes in the overall valence structure. In addition to σ Si — O bonds, there exists a bonding π character due to the participation of O 2p and Si 3d. Hydrogen terminators do not seem to correct edge effects for these π states.
J.P. Lopez, C.Y. Yang, and C.R. Helms, “Electronic Structure of Clusters Modeling Silica,” Journal of Computational Chemistry 8, 198-203 (1987).