Absorption spectroscopic properties of AgSiO cluster: a time-dependent density functional theory study.

The absorption spectra of different AgSiO isomers have been studied in the framework of the time-dependent density functional theory and related techniques employing relativistic effective core potential in order to identify the AgSiO ground state structure. And the transition energies and oscillator strengths of the stable structure and the isomeric forms are also investigated. Considering the binding energy and calculated absorption spectra of AgSiO, in combination with experimental data, we find that the ground state structure of AgSiO holds an obtuse triangular structure with a bond angle (triangle Ag-Si-O) of 119 degrees.

Density-functional study of structural, electronic, and magnetic properties of the EuSi(n) (n=1-13) clusters.

The geometries, stabilities, and electronic and magnetic properties of europium encapsulated EuSi(n) (n=1-13) clusters have been investigated systematically by using relativistic density functional theory with generalized gradient approximation. Starting from n=12, the Eu atom completely falls into the center of the Si frame, i.e.