Determination of the lowest-energy structure ofAg8from first-principles calculations

Determination of the lowest energy structure of Ag8 from first-principles calculations

The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag8 cluster are calculated using density functional theory (DFT) and timedependent DFT (TDDFT) in real time and real space scheme, respectively. The optical spectra provided by TDDFT predict that the D2d dodecahedron isomer is the structural minimum of Ag8 cluster. Indeed, i...

Electron energy loss spectrum of graphane from first-principles calculations.

In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely 'graphane', has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including el...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Band structure engineering of TiO2 from first-principles calculations

First-principles determination of the structure of magnesium borohydride.

The energy landscape of Mg(BH(4))(2) under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4 and I4(1)/acd, are predicted to be lower in enthalpy by 15.4 and 21.2 kJ/mol, respectively, than the earlier proposed P4(2)nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The d...