Session P34: Focus Session: Nano III: New Nanoscale Fabrication and Sensing

8:00 AM–10:48 AM, Wednesday, February 29, 2012
Room: 107A

Sponsoring Unit: DCP
Chair: Shiv Khanna, Virginia Commonwealth University and Gabor Somorjai, UC Berkeley

Abstract ID: BAPS.2012.MAR.P34.3

Abstract: P34.00003 : Structural and electronic properties of bare and capped CdnSen/CdnTen nanoparticles (n = 6, 9)

8:48 AM–9:00 AM

Preview Abstract   MathJax On | Off     Abstract  


  Aleksey Kuznetsov
    (Department of Chemistry, Duke University)

  D. Balamurugan
    (Department of Chemistry, Indiana University)

  Spiros S. Skourtis
    (Department of Physics, University of Cyprus)

  David N. Beratan
    (Department of Chemistry, Biochemistry \& Physics, Duke University)

Relationships between structures and properties (energy gaps, vertical ionization potentials (IP$_{v})$, vertical electron affinities (EA$_{v})$, and ligand binding energies) in small capped CdSe/CdTe nanoparticles (NPs) are poorly understood. We have performed the first systematic density functional theory study of the structures and electronic properties of Cd$_{n}$Se$_{n}$/Cd$_{n}$Te$_{n}$ NPs (n = 6, 9), both bare and capped with NH$_{3}$-, SCH$_{3}$, and OPH$_{3}$-ligands. NH$_{3}$- and OPH$_{3}$-ligands cause HOMO/LUMO energy \textit{destabilization} in capped NPs, more pronounced for the LUMOs than for the HOMOs. Orbital destabilization drastically reduces both the IP$_{v}$ and EA$_{v}$ of the NPs compared with the bare NPs. For SCH$_{3}$-capped Cd$_{6}$X$_{6}$ NPs, formation of expanded structures was found to be preferable to crystal-like structures. SCH$_{3}$-groups cause \textit{destabilization} of the HOMOs of the capped NPs and \textit{stabilization} of their LUMOs, which indicates a reduction of the IP$_{v}$ of the capped NPs compared with the bare NPs. For the Cd$_{9}$X$_{9}$ NPs, similar trends in stabilization/destabilization of frontier orbitals were observed.

To cite this abstract, use the following reference: