Optical Excitations of Gold Nanoparticles:  A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study

Abstract

The valence optical excitation spectra of the gold clusters series Au6 4 + , Au44 4+, and Au146 2+ have been calculated at the scalar relativistic time dependent density functional theory level. Optical spectra have been calculated at the optimized geometries, the electronic structure has been described in terms of density of states, and optical spectra have been discussed in terms of electronic structure features. The well-known blue shift with decreasing cluster size has been successfully predicted by the theory.

Electron Production by Sensitizing Gold Nanoparticles Irradiated by Fast Ions

“…However, we note that this excitation involves not only the 6s electrons (as it happens in the case of the LSPR located at about 2.3 eV [72][73][74][75]) but also some fraction of the 5d electrons because of the strong overlap between the s and d states.…”

“…It was stated that this feature is caused by the collective excitation of 6s electrons in the gold atoms [72][73][74][75]. The corresponding electronic levels are located in the vicinity of the Fermi surface, so that these electrons delocalize over the whole nanoparticle.…”

Theoretical Studies of Plasmonics using Electronic Structure Methods

“…Also, a TDDFT study of the optical properties of charged gold octahedral clusters with 6-146 atoms has been used to explore the blue shift in the main absorption band with decreasing cluster size. 139 Electronic excitations in linear atomic chains of metals atoms consisting of Na, K, Ag, and Au have been studied using TDDFT. [134][135][136] The 1D nature of the atomic chains provides a simple system in which the formation and development of collective excitations in the absorption spectra as a function of chain length can be studied.…”

Optical properties of Al nanostructures from time dependent density functional theory

“…For example, the plasmon evolution has been studied in Ref. 13 Lian and co-workers were the first to study the evolution of the absorption spectra of Au chains (2-20 atoms) by time dependent density functional theory. 15 Other investigations have addressed Ag and Au nanostructures [16][17][18][19] and the effect of transition metal doping.…”