A full spd tight-binding treatment for electronic bands of graphitic tubes |
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| Authors: | Hui Tang Jin-Wu Jiang Bing-Shen Wang Zhao-Bin Su |
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| Institution: | 1. Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China;2. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;3. State Key Laboratory of Semiconductor Superlattice and Microstructure and Institute of Semiconductor, Chinese Academy of Sciences, Beijing 100083, China;1. SPACS, George Mason University, Fairfax, VA, USA;2. Naval Research Laboratory, Washington, DC, USA;1. College of Physics and Engineering, Changshu Institute of Technology and Jiangsu Laboratory of Advanced Functional Materials, Changshu 215500, China;2. College of Physics, Optoelectronics and Energy, Soochow University, Suzhou, Jiangsu 215006, China;1. Unité Mixte de Physique, CNRS, Thales, Univ. Paris-Sud, Université Paris-Saclay, 91767 Palaiseau, France;2. Laboratoire des Solides Irradiés, Ecole Polytechnique, CNRS UMR 7642, and CEA-DSM-IRAMIS, University Paris Saclay, 91128 Palaiseau Cedex, France;3. Institute of Physics, VAST, 10 Daotan, Badinh, Hanoi, Viet Nam;4. Laboratoire de Physique de la Matière Condensée, Ecole Polytechnique, University Paris Saclay, 91128 Palaiseau Cedex, France;1. Facultad de Ciencias, CUICBAS, Universidad de Colima, Bernal Díaz del Castillo 340, Colima, Colima, Mexico;2. INIFTA (UNLP, CCT La Plata-CONICET), División Química Teórica, Diag. 113 y 64 (S/N), Sucursal 4, Casilla de Correo 16, 1900 La Plata, Argentina |
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| Abstract: | A tight-binding (TB) treatment with the inclusion of d orbitals is applied to the electronic structures of graphitic tubes. The results show that the high angular moment bases in TB scheme are necessary to account the severe curvature effect in ultra-thin single wall carbon nanotubes, especially for properly reproducing the band edge overlap behavior in (5, 0) tube, predicted by the existing ab initio calculations. In the large diameter limit, the participation of two symmetry-allowed d bases provides a natural replication to the recent measured electronic dispersions of valence band of graphene when the strong anisotropy due to the two-dimensional planar hexagonal sheet structure is dealt with properly. In addition, the detailed relation between the two sets of quantum numbers of screw symmetry and that of zone folding is formulated in appendix. |
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