화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.18, 8734-8739, 2004
Ab initio many-body investigation of structure and stability of two-fold rings in silicates
In this paper we present ab initio many-body calculations on the strain energy of W silica, taken as a model system for edge-sharing tetrahedral SiO2 systems with respect to corner-sharing ones as in alpha quartz. The mean-field results Were obtained using the restricted Hartree-Fock approach, while the many-body effects were taken into account by the second-order Moller-Plesset perturbation theory and the coupled-cluster approach. Correlation contributions are found to play an important role to determine the stability of edge-sharing units. The most sophisticated method used in our calculation, i.e., the coupled-cluster approach with single and double excitations, yields a strain energy of 0.0427 a.u. per Si2O4 unit with respect to alpha quartz, which is even smaller than the value obtained by a previous density functional theory calculation. (C) 2004 American Institute of Physics.