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Publication Detail
The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Sousa C, Illas F, Bromley ST
  • Publisher:
    AMER INST PHYSICS
  • Publication date:
    14/02/2011
  • Journal:
    J CHEM PHYS
  • Volume:
    134
  • Issue:
    6
  • Print ISSN:
    0021-9606
  • Language:
    EN
  • Keywords:
    2ND-ORDER PERTURBATION-THEORY, BASIS-SETS, COUPLED-CLUSTER, HETEROGENEOUS PHOTOCATALYSIS, QUANTUM DOTS, MODEL CC2, NANOPARTICLES, ZINC, LUMINESCENCE, STATE
  • Addresses:
    Zwijnenburg, MA
    UCL
    Christopher Ingold Labs
    Dept Chem
    London
    WC1H 0AJ
    England

    Univ Barcelona
    Inst Quim Teor & Computac IQTCUB
    E-08028
    Barcelona
    Spain

    ICREA
    Barcelona
    08010
    Spain
Abstract
We explore the excited state energy landscape of small polyhedral zinc sulfide clusters (Zn4S4 and Zn6S6) using time-dependent density functional theory and correlated wave function based methods. We predict the optical absorption and photoluminescence spectra of the polyhedral clusters and demonstrate that, upon relaxation of the excited state, these nanostructures break symmetry and an electron and a hole localize on a small number of Zn (electron) and S (hole) centers. We further test several exchange-correlation potentials for their ability to recover the correlated wave function description of the excited state. Finally, we discuss how the degeneracy of excited states in nanostructures, such as those considered here, results in a Jahn-Teller distortion of the excited state geometry, and how numerical problems arising from this can be circumvented by starting the optimization of excited states from structures distorted along the ground state vibrational normal modes. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3536501]
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