Stability of small chemical groups on hexagonal-SiC(0001) surfaces: A theoretical study

► Investigate the stability on SiC(0001) surfaces of different chemical groups -NH2, -NO2, -CH3, -OH, -SH and -CN. ► Influence of the electronegativity, atomic size and chemical environment. ► Methyl (− ACH3) and phenyl (− AC6H5) substituted groups are also considered. ► Study provides clear tendencies that can be applied to more complex systems.