Structural and elastic properties of carbon nanotubes containing Fe atoms using first principles

被引：10
作者：
Ansari, R. [1 ]
Malakpour, S. [1 ]
Faghihnasiri, M. [2 ]
Ajori, S. [1 ]
机构：
[1] Univ Guilan, Dept Mech Engn, Rasht, Iran
[2] Univ Guilan, Dept Phys, Rasht, Iran
来源：
SUPERLATTICES AND MICROSTRUCTURES | 2013年 / 64卷
关键词：
Carbon nanotube; Fe atom encapsulation; Elastic properties; Structural properties; Density functional theory; GENERALIZED GRADIENT APPROXIMATION; MAGNETIC-PROPERTIES; NANOWIRES; NANOPARTICLES; ATTACHMENT; PARTICLES; ELECTRON; GROWTH;
D O I：
10.1016/j.spmi.2013.09.027
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Carbon nanotubes (CNTs) with their extraordinary properties have been recognized as one of the most promising nanomaterials ever discovered. This paper presents a density functional theory (DFT) study on the structural and elastic properties of CNTs with different chiralities containing Fe atoms (Fe-CNT). In the first step, the effects of Fe encapsulation on the radius and energy of CNTs are investigated. It is observed that, unlike armchair CNTs, the equilibrium radius of zigzag CNTs increases after Fe encapsulating. Different positions for the Fe atom inside CNTs are considered. The results reveal that depending on the size and chirality of CNTs, several possible stable sites for the Fe atom inside CNTs exist. In the next step, for the most stable Fe-CNT structure, Young's modulus is computed and it is seen that the encapsulation of Fe atoms reduces the stiffness of CNTs. (C) 2013 Elsevier Ltd. All rights reserved.
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收藏
页码：220 / 226
页数：7
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