Interaction of C(59)Si with Si based clusters: a study of Janus nanostructures

J Phys Condens Matter. 2010 Jul 14;22(27):275303. doi: 10.1088/0953-8984/22/27/275303. Epub 2010 Jun 23.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Anisotropy
  • Carbon / chemistry*
  • Computer Simulation
  • Fullerenes / chemistry
  • Ligands
  • Molecular Conformation
  • Nanostructures / chemistry*
  • Nanotechnology / methods
  • Silicon / chemistry*
  • Software

Substances

  • Fullerenes
  • Ligands
  • Carbon
  • Silicon