Towards SiC surface functionalization: An ab initio study

Graphene on the C-terminated SiC (000 1) surface: An ab initio study

The atomic and electronic structures of a graphene layer on top of the (2 × 2) reconstruction of the SiC (0001̄) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here. Si adatoms passivate the substrate surface so that the very first C layer presents a linear dispersion characteristic of graphene. A small graphene-substrate interaction ...

Spin-resolved photoemission and ab initio theory of graphene/SiC

The spin-orbit splitting of grapheneπ states can be strongly enhanced by external influences such as corrugation or proximity to heavier atoms. Here we investigate experimentally and theoretically whether such strong enhancement is possible for graphene on SiC(0001). By spinand angle-resolved photoemission we found for two independently grown samples no resolvable spin-orbit splitting with an u...

Ab initio calculation of the SiC (100) surfaces phonon dispersion

In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted models of the C-terminated surfaces in the c(2!2) reconstruction, while in the bridge-dimer mode...

Ab initio study of NOx compounds adsorption on SnO2 surface

An ab initio study of the adsorption processes on NOx compounds on (110) SnO2 surface is presented with the aim of providing theoretical hints for the development of improved NOx gas sensors. From first principles calculations (DFT-GGA approximation), the most relevant NO and NO2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and ...

An ab initio Potential Energy Surface for the Ne-CO