MOLECULAR DYNAMICS CALCULATION OF HYDROGEN CHEMISORPTION ON THE SURFACE OF SINGLE-WALLED CARBON NANOTUBES

S. Gromov; Yu. Ponomareva

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MOLECULAR DYNAMICS CALCULATION OF HYDROGEN CHEMISORPTION ON THE SURFACE OF SINGLE-WALLED CARBON NANOTUBES

机译：单壁碳纳米管表面氢化学吸附的分子动力学计算

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摘要

Three types of single-walled carbon nanotubes (5,5), (9,5), (9,9) were simulated with the aid of the molecular dynamics method to investigate the hydrogen adsorption process using the AIREBO potential. The obtained data allowed one to show the relation between nanotube chirality parameters and maximum hydrogen uptake. It was also found that surface charge of chiral CNT's could not be compensated for the same amount of time that leads to fully neutral surface of armchair type CNT's.

机译：借助分子动力学方法模拟了三种类型的单壁碳纳米管（5,5），（9,5），（9,9），以利用AIREBO电势研究氢吸附过程。获得的数据可以显示纳米管手性参数与最大氢吸收量之间的关系。还发现手性CNT的表面电荷不能在导致扶手椅型CNT的完全中性表面的相同时间量内得到补偿。

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《International journal of nanomechanics science and technology》 |2014年第3期|191-199|共9页
作者
S. Gromov; Yu. Ponomareva;
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作者单位

National University of Science and Technology 'MISIS', 4 Leninsky Ave., Moscow, 119049, Russian Federation;

National University of Science and Technology 'MISIS', 4 Leninsky Ave., Moscow, 119049, Russian Federation;

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正文语种 eng
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关键词
single-walled carbon nanotubes; adsorption; molecular dynamics;

机译：单壁碳纳米管;吸附分子动力学;

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MOLECULAR DYNAMICS CALCULATION OF HYDROGEN CHEMISORPTION ON THE SURFACE OF SINGLE-WALLED CARBON NANOTUBES

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