First Principles Study on Adsorbing of Fe on N Doping Carbon Nanotube Rings

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2016, Vol. 33 ›› Issue (3): 374-378.

First Principles Study on Adsorbing of Fe on N Doping Carbon Nanotube Rings

YANG Zhonghua^1,2, LIU Guili¹, QU Yingdong², LI Rongde²

1. School of Architecture Engineering Shenyang University of Technology, Shenyang 110870, China;
2. School of Material Engineering Shenyang University of Technology, Shenyang 110870, China

Received:2015-04-09 Revised:2015-06-05 Online:2016-05-25 Published:2016-05-25

Abstract

Abstract: CASTEP program based on density functional theory was employed to study adsorbing of Fe on N doping carbon nanotube rings under deformation. It shows that bonding energy of new construction is negative, which satisfying energy conditions of stable existence. Adsorbing energies of Fe are enhanced since activities of doping system are increased to form Fe-N covalent bonds easily. Increasing stretch and compression deformations linearly, adsorbing energies of Fe reduce rapidly in parabola shape. They are more sensitive to stretch deformations.

Key words: CNT, N doping, adsorbing energy of Fe, tensile/compressive deformation

CLC Number:

TQ127.1⁺1

YANG Zhonghua, LIU Guili, QU Yingdong, LI Rongde. First Principles Study on Adsorbing of Fe on N Doping Carbon Nanotube Rings[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(3): 374-378.

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