Exploration of the eigenvectors of the Localization Delocalization Matrices for TiO2 Finite Cells and Solids: from resonance to QTAIM
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The newly introduced eigenvectors of the localization-delocalization matrices (LDM) is used to characterize the distinct functional groups in the TiO 2 rutile solid material. A 1X1X1 unit and the 1X1X1 unit cell with atoms on the next cell included (edge and corner atoms) as well as the infinite material. The same LDM is used in both cases (for the infinite cases the other atoms are neglected). The eigenvectors and the corresponding localization/delocalization modes are used to indicate the functional groups and the resonance structures.
