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

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  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.

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