title: Functionalization of the semiconductor surfaces of diamond (100), Si (100), and Ge (100) by cycloaddition of transition metal oxides: a theoretical prediction.
abstract: The viability of functionalization of the semiconductor surfaces of diamond (100), Si (100), and Ge (100) by traditional [3 + 2] cycloaddition of transition metal oxides has been predicted using effective cluster models in the framework of density functional theory. The cycloaddition of transition metal oxides (OsO(4), RuO(4), and MnO(4)(-)) onto the X (100) (X = C, Si, and Ge) surface is much more facile than that of other molecular analogues including ethylene, fullerene, and single-walled carbon nanotubes because of the high reactivity of surface dimers of X (100). Our computational results demonstrate the plausibility that the well-known [3 + 2] cycloaddition of transition metal oxides to alkenes in organic chemistry can be employed as a new type of surface reaction to functionalize the semiconductor X (100) surface, which offers the new possibility for self-assembly or chemical functionalization of X (100) at low temperature. More importantly, the chemical functionalization of X (100) by cycloaddition of transition metal oxides provides the molecular basis for preparation of semiconductor-supported catalysts but also strongly advances the concept of using organic reactions to modify the solid surface, particularly to modify the semiconductor C (100), Si (100), and Ge (100) surfaces for target applications in numerous fields such as microelectronics and heterogeneous photocatalysis.
authors.affiliation: Research Institute of Photocatalysis, State Key Laboratory Breeding Base of Photocatalysis, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, P.R. China. yjxu@fzu.edu.cn
authors.forename: Yi-Jun
authors.initials: YJ
authors.lastname: Xu
authors.forename: Xianzhi
authors.initials: X
authors.lastname: Fu
mesh_terms: D002384:Catalysis; D002625:Chemistry, Organic / Q000379:methods; D018130:Diamond / Q000737:chemistry*; D019281:Dimerization; D037741:Fullerenes / Q000737:chemistry; D005857:Germanium / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010087:Oxides / Q000737:chemistry*; D012666:Semiconductors; D012825:Silicon / Q000737:chemistry*; D012984:Software; D013499:Surface Properties; D013696:Temperature
chemical_list: D037741:Fullerenes; D008670:Metals; D010087:Oxides; D005857:Germanium; D018130:Diamond; D012825:Silicon