Packing of linearly arranged benzene molecules inside single walled carbon nanotubes: The high pressure study |
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| Institution: | 1. Jilin Institute of Architecture and Technology, Basic Science Department, Changchun, Jilin 130000, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;3. School of Electrical and Electronic Engineering, Anhui Science and Technology University, Bengbu 233000, China;4. Institute of New Energy, Bohai University, Jinzhou, Liaoning 121000, China;1. Department of Physics, Institute of Applied Sciences and Humanities, G. L. A. University, Mathura 281406, India;2. Department of Physics, Shobhit Institute of Engineering and Technology, Meerut 250110, India;3. Department of Physics Institute of Science, Banaras Hindu University, Varanasi 221005, India;4. Department of Physics School of Physical and Chemical Sciences, Central University of South Bihar, Gaya 824236, India;1. Department of Mathematics, Sun Yat-sen University, Guangzhou 510275, PR China;2. Department of Mathematics, Cankaya University, Ankara, Turkey;3. Institute of Space Sciences, Magurele, Romania;1. Department of Physics, Saratov State University, 83 Astrakhanskaya Street, Saratov, 410012, Russia;2. Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen 76344, Germany;3. Institute for Metals Superplasticity Problems of RAS, Ufa 450001, Russia;5. Institute of Molecule and Crystal Physics, Ufa Federal Research Center of RAS, Ufa 450075, Russia;1. Department of Computer sciences and Engineering, University of Quebec at Outaouais, 101?St-Jean-Bosco, Succursale Hull, Gatineau(PQ) J8Y 3G5, Canada;2. Département de mathématiques, École Normale Supérieure de Maroua, Université de Maroua, B.P. 46 Maroua, République du Cameroun;1. Department of Mathematics and Computer Science, Faculty of Science, Alexandria University, Alexandria, Egypt;2. Faculty of Science and Art, Shaqra University, Shaqra, Saudi Arabia;3. Faculty of Science, Damanhour University, Damanhour, Egypt |
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| Abstract: | The high pressure behaviors and electronic properties of (C6H6)n@SWCNT peapod structure with the different encapsulation densities are studied by the DFT calculation. The weak van der Waals interaction and electronic orbital hybridization interaction between the host and guest molecules are exhibited in the pressure lower and higher than 3 GPa, respectively. The encapsulation density of C6H6 molecules plays an important role in the structural deformation, the bonding behaviors, and the electronic orbital hybridization interaction of the considered four hybrid systems under the pressures. |
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