Home > Research > Publications & Outputs > Optical excitation of MgO nanoparticles

Associated organisational unit

Electronic data

  • c4cp03442b

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

    Final published version, 2.7 MB, PDF document

    Available under license: CC BY

Links

Text available via DOI:

View graph of relations

Optical excitation of MgO nanoparticles: a computational perspective

Research output: Contribution to journalJournal article

Published
Close
<mark>Journal publication date</mark>2014
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number40
Volume16
Number of pages10
Pages (from-to)22052-22061
Publication statusPublished
Early online date28/08/14
Original languageEnglish

Abstract

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.

Bibliographic note

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