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Pulsed response theory prediction of ZnO nanocluster polarizabilities : A benchmark study

Reddy, I. V. A. K. (author)
SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA.;King Abdullah Univ Sci & Technol, Biol & Environm Sci Engn Div, Thuwal 23955, Saudi Arabia.
Baev, Alexander (author)
SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA.
Prasad, Paras N. (author)
SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA.
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Ågren, Hans (author)
Uppsala universitet,Institutionen för fysik och astronomi,Röntgenfysik
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SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA;King Abdullah Univ Sci & Technol, Biol & Environm Sci Engn Div, Thuwal 23955, Saudi Arabia. SUNY Buffalo, Inst Lasers Photon & Biophoton, Buffalo, NY 14260 USA. (creator_code:org_t)
Elsevier, 2021
2021
English.
In: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 778
  • Journal article (peer-reviewed)
Abstract Subject headings
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  • Motivated by the interest in zinc oxide nanostructures and their properties, we calculate in this work molecular polarizabilities and hyperpolarizabilities of a series of zinc oxide nanoclusters using modern response theory in the form of damped and pulsed response for both Hartree-Fock and DFT reference states. We show that as the size of the cluster grows, both real and imaginary parts of polarizability, computed with these two distinct approaches, asymptotically converge. We also show the importance of eliminating the dangling bonds in small clusters for predicting the correct trend in the values of the HOMO/LUMO gap. Finally, we calculate the hyperpolarizability tensors, associated with the second order nonlinear optical effects, in the hexagonal (wurtzite) phase of ZnO nanoclusters and demonstrate a highly nonlinear growth of this quantity with the cluster size.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

ZnO nanoclusters
pulsed response theory
photon upconversion

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Reddy, I. V. A. ...
Baev, Alexander
Prasad, Paras N.
Ågren, Hans
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NATURAL SCIENCES
NATURAL SCIENCES
and Chemical Science ...
and Theoretical Chem ...
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Chemical Physics ...
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Uppsala University

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