Optical excitation of MgO nanoparticles; a computational perspective
نویسندگان
چکیده
منابع مشابه
Optical excitation of MgO nanoparticles; a computational perspective.
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 hi...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2014
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp03442b