Optical excitation of MgO nanoparticles; a computational perspective

文献情報

出版日 2014-08-28

DOI 10.1039/C4CP03442B

インパクトファクター 3.676

著者

Milena C. C. Wobbe, Martijn A. Zwijnenburg

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.