An ab initio study of the size-dependent mechanical behavior of single-walled AlN nanotubes

作者: Jun-Hua Hao , Yu-Fang Wang , Yu-Hua Yin , Run Jiang , Yun-Feng Wang

DOI: 10.1016/J.SOLIDSTATESCIENCES.2015.05.001

关键词: Computational chemistryMechanical properties of carbon nanotubesLinear combination of atomic orbitalsWurtzite crystal structureAb initioAb initio quantum chemistry methodsMolecular physicsBond lengthElectronic structurePopulationMaterials science

摘要: Abstract Employing ab initio electronic structure calculations combined with the linear combination of atomic orbitals (LCAO) we have investigated a size dependence mechanical behavior in single-walled AlN nanotubes armchair and zigzag forms. A simple procedure construction based on wurtzite (0 0 1) slab monolayer rolling subsequent cylindrical coordinate system introduction is suggested. The present indicate that Young's modulus band gap these tubes are increased monotonically as radius increases, but decreases Al–N bond length. In addition, amount charge transfer calculated by Mulliken's population analysis introduced to explain clearly strength bonding between Al N atoms nanotubes.

参考文章(42)
M. Catti, G. Valerio, R. Dovesi, M. Causà, Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al 2 O 3 ⇄MgAl 2 O 4 (spinel) versus pressure Physical Review B. ,vol. 49, pp. 14179- 14187 ,(1994) , 10.1103/PHYSREVB.49.14179
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
V Cimalla, F Niebelschütz, K Tonisch, Ch Foerster, K Brueckner, I Cimalla, T Friedrich, J Pezoldt, R Stephan, M Hein, O Ambacher, Nanoelectromechanical devices for sensing applications Sensors and Actuators B: Chemical. ,vol. 126, pp. 24- 34 ,(2007) , 10.1016/J.SNB.2006.10.049
E.A. Pentaleri, V.A. Gubanov, C. Boekema, C.Y. Fong, First-Principles Band-Structure Calculations of p- and n-Type Substitutional Impurities in Zinc-Blende Aluminum Nitride Physica Status Solidi B-basic Solid State Physics. ,vol. 203, pp. 149- 168 ,(1997) , 10.1002/1521-3951(199709)203:1<149::AID-PSSB149>3.0.CO;2-J
A. N. Cleland, M. Pophristic, I. Ferguson, Single-crystal aluminum nitride nanomechanical resonators Applied Physics Letters. ,vol. 79, pp. 2070- 2072 ,(2001) , 10.1063/1.1396633
V. N. Tondare, C. Balasubramanian, S. V. Shende, D. S. Joag, V. P. Godbole, S. V. Bhoraskar, M. Bhadbhade, Field emission from open ended aluminum nitride nanotubes Applied Physics Letters. ,vol. 80, pp. 4813- 4815 ,(2002) , 10.1063/1.1482137
Qiang Wu, Zheng Hu, Xizhang Wang, Yinong Lu, Xin Chen, Hua Xu, Yi Chen, Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes. Journal of the American Chemical Society. ,vol. 125, pp. 10176- 10177 ,(2003) , 10.1021/JA0359963
Mingwen Zhao, Yueyuan Xia, Dongju Zhang, Liangmo Mei, None, Stability and electronic structure of AlN nanotubes Physical Review B. ,vol. 68, pp. 235415- ,(2003) , 10.1103/PHYSREVB.68.235415