Using the ab initio local density approach we have studied the electronic structure of the systems consisting of the six-, four- and three-fold planar SiO 2 rings placed upon the surface of the silicon cluster. The interaction of the six- and four-fold rings with the silicon surface changes the electronic structure of the silica particle very weakly and the surface insulator band gap of 7–8 eV remains in their densities of states. The electronic structure of the three-fold planar ring undergoes a significant reconstruction. Its surface band gap is 3.7 eV instead of 7.6 eV for the free particle case. Two groups of the interfacial states were found inside the silicon semiconductor band gap.
Influence of surface band bending on a narrow band gap semiconductor: Tunneling atomic force studies of graphite with Bernal and rhombohedral stacking orders