Characterization of optical spectra of interacting systems: Application to oxide‐supported metal clusters
作者： Miquel Huix-Rotllant , Ajanta Deka , Alexei V. Matveev , Sergey I. Bosko , Lyudmila V. Moskaleva
DOI: 10.1002/QUA.21853
关键词:
摘要: We present a general strategy for interpreting optical spectra of interacting systems on the basis linear-response time-dependent density functional theory (TDDFT) calculations. For this purpose, we combined natural transition orbitals (NTO) analysis with fragment molecular orbital (FMO) analysis. The NTO transformation allows one to identify leading contributions particle-hole excitations in spectral bands, whereas FMO characterizes each pair terms (leading) corresponding fragments. applied procedure assign and characterize transitions coinage metal dimers M2 (M = Cu, Ag, Au) adsorbed at regular oxygen sites MgO(001) as well vacancies, Fs F. TDDFT calculations were carried out generalized-gradient level structures that had been obtained cluster models embedded an elastic polarizable environment. results allowed us analyze both qualitatively quantitatively. qualitative agree very previous assignment by our group (Bosko et al., J Phys Chem A, 2007, 111, 6870), approach yields straightforward transparent quantitative characterization main bands. © 2008 Wiley Periodicals, Inc. Int Quantum Chem,
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