title: Interaction of C(59)Si with Si based clusters: a study of Janus nanostructures.
abstract: Using density functional theory with the generalized gradient approximation (GGA), we show that carbon-silicon Janus anisotropic nanostructures can be synthesized by using C(59)Si heterofullerene as a seed where the doped Si atom preferentially attaches to some well-known silicon and silicon based clusters such as Si(10), WSi(12), TiSi(16), and BaSi(20). The interaction energy of these clusters with C(59)Si varies from 0.9 to 1.9 eV. The anisotropy of the resulting carbon-silicon Janus structures produces large dipole moments (4-9 D), anisotropic distributions of electronic orbitals, and the anisotropic reactivity.
authors.affiliation: Department of Advanced Materials and Nanotechnology, Peking University, Beijing 100871, People's Republic of China.
authors.forename: Miao Miao
authors.initials: MM
authors.lastname: Wu
authors.forename: Xiao
authors.initials: X
authors.lastname: Zhou
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou
authors.forename: Qiang
authors.initials: Q
authors.lastname: Sun
authors.forename: Qian
authors.initials: Q
authors.lastname: Wang
authors.forename: Puru
authors.initials: P
authors.lastname: Jena
mesh_terms: D016880:Anisotropy; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry; D008024:Ligands; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods; D012825:Silicon / Q000737:chemistry*; D012984:Software
chemical_list: D037741:Fullerenes; D008024:Ligands; D002244:Carbon; D012825:Silicon