First principles calculations of the relaxed structural and electronic properties of Cu nanobelts |
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| Authors: | F-L Zheng Y Zhang J-M Zhang and K-W Xu |
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| Institution: | (1) Department of Chemistry and Institute of Applied Chemistry, Chinese Culture, University, Taipei, 111, Taiwan, ROC;(2) Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 80424, Taiwan, ROC;(3) Department of Mechanical Engineering, National United University, Miao-Li, 36003, Taiwan, ROC;(4) State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beam, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, China;(5) National Center for High-Performance Computing, No. 28, Nan-Ke Third Road, Hsin-Shi, Tainan, 74147, Taiwan, ROC; |
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| Abstract: | Calculations have been performed for the relaxed
structural and electronic properties of Cu nanobelts with the cross-section
3×5, 3×7, 3×9 and 3×11 atomic layers, using
the first-principles projector-augmented wave (PAW) potential within the
density functional theory (DFT) framework. For all four size Cu nanobelts,
most atoms relax inward, and the farther an atom is from the center of the
nanobelt, the larger is the amount of inward relaxation and the smaller the
total electronic charge. Compared with the (001) plane of Cu bulk crystal, a
metallic (delocalized) bonding character obviously appears along the surface
atoms as well as along the surface atoms and their first nearest neighbor
atoms. The decrease in the coordination number and thus the decrease in
restrictions for atoms distant from the center of the nanobelt lead most
electrons to range in the higher energy region of the occupancy state. |
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