Gold is widely used in nanotechnology, for example as a substrate in forming self-assembled monolayers or as nanoparticles for their unique optical and chemical properties. In this paper we give an overview of the properties of gold relevant to its potential application in molecular-scale...

We present the first-principles calculation of transport properties of a semiconducting carbon nanotube connected to aluminum metallic electrodes. The transmission spectrum of the nanotube shows a decrease in the band-gap energy level but has a finite value due to the hybridization of the...

We present and discuss the results of calculations of the CaF2 bulk and surface electronic structure. Our results show, that the best agreement with experiment for the optical band gap (12.1 eV) can be obtained using a hybrid Hartree–Fock and density functional theory exchange functional, in...

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.