Optical excitation of MgO nanoparticles : a computational perspective

Wobbe, Milena C. C. and Kerridge, Andrew and Zwijnenburg, Martijn A. (2014) Optical excitation of MgO nanoparticles : a computational perspective. Physical Chemistry Chemical Physics, 16 (40). pp. 22052-22061. ISSN 1463-9076

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The optical absorption spectra of magnesium oxide (MgO) nanoparticles, along with the atomic centres responsible, are studied using a combination of time-dependent density functional theory (TD-DFT) and coupled-cluster methods. We demonstrate that TD-DFT calculations on MgO nanoparticles require the use of range-separated exchange–correlation (XC-) functionals or hybrid XC-functionals with a high percentage of Hartree–Fock like exchange to circumvent problems related to the description of charge-transfer excitations. Furthermore, we show that the vertical excitations responsible for the experimentally studied range of the spectra of the MgO nanoparticles typically involve both 3-coordinated corner sites and 4-coordinated edge sites. We argue therefore that to label peaks in these absorption spectra exclusively as either corner or edge features does not provide insight into the full physical picture.

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Journal Article
Journal or Publication Title:
Physical Chemistry Chemical Physics
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This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
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?? physics and astronomy(all)physical and theoretical chemistry ??
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Deposited On:
03 Nov 2014 10:03
Last Modified:
29 Jun 2024 23:44