The predominance of the rutile phase of SnO2 : First principles study |
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| Authors: | SF Matar D Jung MA Subramanian |
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| Institution: | 1. College of Mechanical Engineering, Tianjin University of Science & Technology, No. 1038 Dagu Nanlu, Hexi District, Tianjin 300222, China;2. Tianjin Key Lab of Integrated Design and On-line Monitoring for Light Industry & Food Machinery and Equipment, No. 1038 Dagu Nanlu, Hexi District, Tianjin 300222, China;3. College of Mechanical Engineering & Graduate School, Chiba University, 1-33, Yayoi-cho, Inage-ku, Chiba 263-8522, Japan;4. College of Mechanical Engineering, Huaihai Institute of Technology, No. 59 Cangwu Road, Xinpu District, Lianyungang 222005, China;5. Herbert Gleiter Institute of Nanoscience, Nanjing University of Science and Technology, No. 200, Xiaolingwei Street, Nanjing 210094, China |
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| Abstract: | The existence of SnO2 only in the rutile ground state structure is addressed comparatively to the anatase TiO2 structure from ab initio. After full geometry optimizations the energy-volume equations of states are established showing a large stabilization of the rutile structure versus anatase, contrary to TiO2 which has the anatase ground state structure close in energy to rutile, in agreement with recent theoretical work. These trends are interpreted based on the analysis of the chemical bond for pair interactions: Sn(Ti)–O and O–O and the iono-covalent characters of the two compounds. |
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