Improved Tight-binding Monte Carlo Method and Its Application in Carbon Nanopeapod

Chem. J. Chinese Universities

• 研究论文 • Previous Articles Next Articles

Improved Tight-binding Monte Carlo Method and Its Application in Carbon Nanopeapod

LIN Yi¹, CAI Wen-Sheng^1,2*, SHAO Xue-Guang²

1. Department of Chemistry, University of Science and Technology of China, Hefei 230026, China;
2. Department of Chemistry, Nankai University, Tianjin 300071, China

Received:2006-08-15 Revised:1900-01-01 Online:2007-09-10 Published:2007-09-10
Contact: CAI Wen-Sheng

Abstract

Abstract: An improved tight-binding Monte Carlo method is proposed, by which the CPU time can be greatly decreased through reducing the number of atoms in calculating the tight-binding energy. The simulation of the parallel nanotube junction indicates that the improved method is much more efficient than the previous one. This method is successfully applied in study of the large carbon nanopeapod. The calculation results show that, the fullerene coalescence occurs inside the single-walled carbon nanotube at about 2000 K with the formation of vacancies on the close sides of fullerenes, or the fullerene coalescence is only observed at a high temperature of about 4500 K. The orientation of fullerenes does not influence the coalescence.

Key words: Tight-binding potential, Monte Carlo simulation, Carbon nanotube, Carbon nanopeapod, Coalescence

CLC Number:

TrendMD:

LIN Yi¹, CAI Wen-Sheng^1,2*, SHAO Xue-Guang². Improved Tight-binding Monte Carlo Method and Its Application in Carbon Nanopeapod[J]. Chem. J. Chinese Universities, doi: .

[1]	ZHAO Runyao, JI Guipeng, LIU Zhimin. Efficient Electrocatalytic CO₂ Reduction over Pyrrole Nitrogen-coordinated Single-atom Copper Catalysts [J]. Chem. J. Chinese Universities, 2022, 43(7): 20220272.
[2]	GAO Jing, HE Wentao, WANG Xinxin, XIANG Yushu, LONG Lijuan, QIN Shuhao. Preparation of DOPO Derivative Modified Carbon Nanotubes and Their Effect on Flame Retardancy of Polylactic Acid [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210670.
[3]	YAN Wenqing, ZHANG Zeyao, LI Yan. Controlled Preparation of Carbon Nanotube Transparent Conductive Films [J]. Chem. J. Chinese Universities, 2022, 43(3): 20210626.
[4]	LIU Jie, LI Jinsheng, BAI Jingsen, JIN Zhao, GE Junjie, LIU Changpeng, XING Wei. Constructing a Water-blocking Interlayer Containing Sulfonated Carbon Tubes to Reduce Concentration Polarization in Direct Methanol Fuel Cells [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220420.
[5]	DING Qin, ZHANG Zixuan, XU Peicheng, LI Xiaoyu, DUAN Limei, WANG Yin, LIU Jinghai. Effects of Cu， Ni and Co Hetroatoms on Constructions and Electrocatalytic Properties of Fe-based Carbon Nanotubes [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220421.
[6]	HOU Congcong, WANG Huiying, LI Tingting, ZHANG Zhiming, CHANG Chunrui, AN Libao. Preparation and Electrochemical Properties of N-CNTs/NiCo-LDH Composite [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220351.
[7]	XU Xiaojian, LI Bo, LIN Mengxiao, ZHAN Shuo. Vacuum Freeze Drying to Prepare Porous Carbon Based Composite Membranes for Efficient Solar Steam Generation [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220361.
[8]	CHU Mingyue, LI Fengbo, GAO Ning, YANG Xin, YU Tingting, MA Huiyuan, YANG Guixin, PANG Haijun. Construction of a Coronal Polyoxometalate-based Composite Film for Determination of Nitrite [J]. Chem. J. Chinese Universities, 2022, 43(1): 20210579.
[9]	ZHAO Lingyun, HUANG Hanxiong, LUO Duyu, SU Fengchun. Effect of Flexibility of Composites on Performances of Sensors with Micro-structured Inverted Pyramid Arrays [J]. Chem. J. Chinese Universities, 2021, 42(9): 2953.
[10]	LIANG Pingping, LIU Shuai, LI Hongyi, DING Yadan, WEN Xiaokun, LIU Junping, HONG Xia. Self-floating Porous PVDF-CNT Microbeads for Highly Efficient Solar-driven Interfacial Water Evaporation [J]. Chem. J. Chinese Universities, 2021, 42(8): 2689.
[11]	WU Tonghua, YUE Xigui, MEI Xiaohan, LIANG Liubo, PENG Xin, MA Youmei, ZHANG Shuling. Preparation of MWCNTs/PEEK Electromagnetic Shielding Composites with Sandwich Structure [J]. Chem. J. Chinese Universities, 2021, 42(8): 2627.
[12]	XU Mengyi, HUANG Xuewen, LI Xiaojie, WEI Wei, LIU Xiaoya. Fabrication of Biosensor Based on “Beads-on-a-String” Shaped Composite Nano-assembly Modified Screen Printed Electrode [J]. Chem. J. Chinese Universities, 2021, 42(6): 1768.
[13]	FAN Juanjuan, HAN Yuanyuan, CUI Jie. Monte Carlo Simulation of the Transformation Control of ABC Triblock Copolymer Micelles from Multicompartment Structure to Multicore Structure [J]. Chem. J. Chinese Universities, 2021, 42(3): 857.
[14]	LI Fei, LI Xiaoxuan, LI Yijun, HE Xiwen, CHEN Langxing, ZHANG Yukui. Preparation of Surface Oriented Magnetically Imprinted Polymers and the Selective Recognition of Quercetin [J]. Chem. J. Chinese Universities, 2021, 42(12): 3606.
[15]	LI Rui, SUN Xiaogang, ZOU Jingyi, HE Qiang. High Performance Lithium-sulfur Battery with Hydroxyapatite Nanowire Composite Interlayer [J]. Chem. J. Chinese Universities, 2020, 41(8): 1866.

Improved Tight-binding Monte Carlo Method and Its Application in Carbon Nanopeapod

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments