Boron oxide nanowires on the Si (001)-(1X2) surface

Using the local density approximation (LDA), Boron oxide (B2O3) nanowires on Si (001)-(1 2) surface are investigated with Castep program. The Si surface with 8 layers was constructed and then B2O3 was left on this surface in different numbers. Adding B2O3 on the surface affects the topology of the surface and the bonds of surface atoms, and also those of near the surface atoms, so changed locations of Si atoms and bond lengths. We showed that adding two B2O3 and three B2O3 have changed the surface more than that one B2O3. When the single B2O3 molecule absorbed on the surface, Si-Si bonds on the clean surface do not break, they break in the case of two or three B2O3 molecules are absorbed. Additionally, while the single B2O3 molecule does not form a nanowire on the surface, two or tree B2O3 molecules are forming shape of the nanowires.