Structural and electronic properties of hydrated MgO nanotube clusters |
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| Authors: | Liang Chen Guo-Quan Zhou Can Xu Tao Zhou Yan Huo |
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| Affiliation: | aSchool of Science, Zhejiang Forestry University, Linan Zhejiang 311300, People’s Republic of China;bKey Lab for Magnetism and Magnetic Materials of Ministry of Education, School of Physical Science and Technology, Lanzhou University, Lanzhou Gansu 73000, People’s Republic of China |
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| Abstract: | Hydrated MgO nanotube clusters are constructed and studied by the density functional theory at the B3LYP/6-31G(d) level. A strong exothermicity chemisorption reactivity of MgO nanotube clusters with water, which releases 137.5–171.8 kJ/mol. The averaged charge of Mg ions is steady, and presents a stronger ionic bonding. Mg ions are more sensitive to the coordination number. For the reaction of water onto clusters, electronic properties of hydrated clusters have remarkable change compared with anhydrous clusters. |
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| Keywords: | Hydrated MgO Nanotube cluster Density functional theory |
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