Verga, Lucas Garcia and Skylaris, Chris Kriton (2018) DFT modeling of metallic nanoparticles. In, Bromley, Stefan T. and Woodley, Scott M. (eds.) Frontiers of Nanoscience. (Frontiers of Nanoscience, , (doi:10.1016/B978-0-08-102232-0.00008-7), 12) Elsevier Ltd, pp. 239-293. (doi:10.1016/B978-0-08-102232-0.00008-7).
Abstract
This chapter introduces relevant theory and results obtained from density functional theory (DFT) calculations to metallic nanoparticles. We present basic aspects of DFT and more specific DFT methods used for metallic systems. We discuss how DFT calculations can be used to study metallic nanoparticles and present important results obtained in the field of heterogeneous catalysis. Finally, we address some of the challenges and future developments needed for expanding the application of DFT calculations on metallic nanoparticles.
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- Faculties (pre 2018 reorg) > Faculty of Natural and Environmental Sciences (pre 2018 reorg) > Institute for Life Sciences (pre 2018 reorg)
Current Faculties > Faculty of Environmental and Life Sciences > Institute for Life Sciences > Institute for Life Sciences (pre 2018 reorg)
Institute for Life Sciences > Institute for Life Sciences (pre 2018 reorg) - Current Faculties > Faculty of Engineering and Physical Sciences > School of Chemistry > Computational Systems Chemistry
School of Chemistry > Computational Systems Chemistry
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