First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties |
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| Institution: | 1. Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, 100024 Beijing, China;2. School of Mechanical and Chemical Engineering, The University of Western Australia, Crawley, WA 6009, Australia;3. College of Materials Science and Engineering, Nanjing Tech University, Nanjing, 211800, China;4. Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 250061 Jinan, China;5. Superalloys Division, Institute of Metal Research, Chinese Academy of Sciences, 110016, Shenyang, China;6. State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, 310058 Hangzhou, China |
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| Abstract: | We perform first-principle calculations to study the geometric and electronic structures of cobalt silicide (CoSi2) nanosheet and nanotubes. The structure of layered CoSi2 is characterized by a CoSi2 nanosheet, analogous to the (1 1 1) surface of CoSi2 crystal. The strain energy involved in rolling up a CoSi2 nanosheet to CoSi2 nanotubes is very low. Both the CoSi2 nanosheet and nanotubes are energetically stable. CoSi2 nanotubes prefer to form bundles to further release strain energy. All CoSi2 nanotubes exhibit uniformly metallicity and steady work functions, independent of tube chirality. |
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