We present optical absorption spectra from the ultraviolet to the visible for size selected neutral Agn clusters (n = 5–120) embedded in solid Ne.

Absorption spectra of silver nanoclusters, Ag n with n = 20−147, are investigated in the framework of the time-dependent density functional theory (TDDFT) with the use of a range-separated hybrid density functional. Our calculated spectra reproduce well the experimental data. The plasmon-like band energy is situated at about 4 eV for all clusters in gas phase. A description of the plasmonic behavior is given using analyses and tools derived from ab initio quantum calculations. The plasmon band originates from multiple peaks gathered in a relatively small range of energy. High intensive peaks near the center of the band present a strong plasmonic character which has been characterized in terms of transition density, hole-electron excitation, transition contribution map (TCM), and generalized plasmonicity index (GPI).

A quantum investigation of the optical (mainly luminescence) properties of twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT and TDA outperform TDDFT for the investigated complexes especially when an Ir centre is present.

The present article is a thorough quantum mechanics investigation based on DFT method targeting the opto-electronic properties of the m-ZrO 2 material issuing from the presence of defects. Herein, we conclude that the luminescence observed around 477 nm (∼2.60 eV) corresponds to the charge transfer between Ti Zr and oxygen atoms (i.e., Ti 3+ + O -→ Ti 4+ + O 2 -), and not from oxygen vacancies or d -d transitions at Ti 3+ sites. Namely, based on constrained DFT calculations, an emission at 2.61 eV (475 nm) was calculated that matches perfectly with experiments (around 2.60 eV / 477 nm). Moreover, in order to demonstrate the propensity of the ZrO 2 host lattice to entrap titanium, intrinsic and extrinsic point defect formation energies on m-ZrO 2 were computed.

Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr2V2O7, Ba2V2O7, Ca2VO4Cl, Sr2VO4Cl, Mg3V2O8 and Zn3V2O8.

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The optical response of silver clusters, Agn with n = 8, 20, 35, 58, 92, embedded in a rare-gas matrix are calculated in the framework of the Time-Dependent Density Functional Theory (TDDFT). We present a methodology able to reproduce with unprecedented accuracy the experimental spectra measured on metal clusters embedded in neon, argon, krypton and xenon solid matrices. In our approach, the metal cluster is surrounded by explicit rare-gas atoms and embedded in a polarizable continuum medium. Interactions with the surrounding medium affects both the position and the width of the surface plasmon absorption band of metal clusters. The size dependent shift of the surface plasmon band is evaluated in the case of a neon matrix. While the band shifts to lower energies (red shift) for large clusters, it shifts to higher energies (blue shift) for very small clusters.

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