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Optical excitation of MgO nanoparticles: a computational perspective

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Optical excitation of MgO nanoparticles : a computational perspective. / Wobbe, Milena C. C.; Kerridge, Andrew; Zwijnenburg, Martijn A.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 40, 2014, p. 22052-22061.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Wobbe, MCC, Kerridge, A & Zwijnenburg, MA 2014, 'Optical excitation of MgO nanoparticles: a computational perspective', Physical Chemistry Chemical Physics, vol. 16, no. 40, pp. 22052-22061. https://doi.org/10.1039/C4CP03442B

APA

Wobbe, M. C. C., Kerridge, A., & Zwijnenburg, M. A. (2014). Optical excitation of MgO nanoparticles: a computational perspective. Physical Chemistry Chemical Physics, 16(40), 22052-22061. https://doi.org/10.1039/C4CP03442B

Vancouver

Wobbe MCC, Kerridge A, Zwijnenburg MA. Optical excitation of MgO nanoparticles: a computational perspective. Physical Chemistry Chemical Physics. 2014;16(40):22052-22061. https://doi.org/10.1039/C4CP03442B

Author

Wobbe, Milena C. C. ; Kerridge, Andrew ; Zwijnenburg, Martijn A. / Optical excitation of MgO nanoparticles : a computational perspective. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 40. pp. 22052-22061.

Bibtex

@article{b3bb1aaad6bf432baf1a861f056c6dc3,
title = "Optical excitation of MgO nanoparticles: a computational perspective",
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.",
author = "Wobbe, {Milena C. C.} and Andrew Kerridge and Zwijnenburg, {Martijn A.}",
note = "This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.",
year = "2014",
doi = "10.1039/C4CP03442B",
language = "English",
volume = "16",
pages = "22052--22061",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "40",

}

RIS

TY - JOUR

T1 - Optical excitation of MgO nanoparticles

T2 - a computational perspective

AU - Wobbe, Milena C. C.

AU - Kerridge, Andrew

AU - Zwijnenburg, Martijn A.

N1 - This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

U2 - 10.1039/C4CP03442B

DO - 10.1039/C4CP03442B

M3 - Journal article

VL - 16

SP - 22052

EP - 22061

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 40

ER -