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Optical excitation of MgO nanoparticles: a computational perspective

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<mark>Journal publication date</mark>2014
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number40
Number of pages10
Pages (from-to)22052-22061
Publication StatusPublished
Early online date28/08/14
<mark>Original language</mark>English


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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This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.