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Structural and electronic properties of CenO2n (n = 1-5) nanoparticles: A computational study |
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| Authors: | Hui-Lung Chen Shin-Pon Ju Jee-Gong Chang |
| Institution: | a Department of Chemistry and Institute of Applied Chemistry, Chinese Culture University, Taipei 111, Taiwan b Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun-Yat-Sen University, Kaohsiung 80424, Taiwan c National Center for High-Performance Computing, No. 28, Nan-Ke Third Road, Hsin-Shi, Tainan 74147, Taiwan |
| Abstract: | Understanding the electronic structures and properties of different size CeO2 nanoparticles is very important for further application in the field of catalysis used in several promising materials. In this study, we have elucidated the electronic analyses of (CeO2)n (n = 1-5) nanoparticles through first-principle density-functional theory approach. All structures with the global minimal energies are obtained by fire algorithm combining simulated annealing method and then are further re-optimized by DMol3 program with double numerical atomic basis sets. Two useful analyzed methods (Fukui function and electronic density of state) are calculated to explain the chemical reactivity of different sites for (CeO2)n (n = 1-5) nanoparticles. |
| Keywords: | CeO2 nanoparticle Electronic structure Density-functional theory Catalyst |
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