We report on a new type of quantum wells with the width as thin as 10 Å, which are composed of SiC only, and consequently have ideal interfaces. These quantum wells are actually stacking faults in SiC. Certain types of stacking faults in SiC polytypes create small 3C-like regions, where the stacking sequences along the c-axis become locally cubic in the hexagonal host crystals. Since the conduc...

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...

the use of appropriate level of theories for studying weak van der waal interactions such as 8-8stacking interactions of aromatic molecules has been an important aspect, since the high levelmethods have limitations for application to large molecules. the differences in the stacking energiesof various aromatic molecular structures are found significant. it is also very important for identifyingt...

the use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. the differences in the stacking energies of variousaromatic molecular structures are found significant. it is also very important for identifying the mostfavor...

We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criterion that predicts the initial yield mechanism via either slip or twinning depending on whether the unstable twinning energy or unstable slip energy is smaller as determined from the resulting SSF...