A DFT Investigation on the Co-adsorption of H_2 and Ions inside the Carbon Nanotube |
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| Authors: | LEI Hong-Wen ZHANG Hong |
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| Affiliation: | College of Physical Science and Technology, Sichuan University, Chengdu 610065, China |
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| Abstract: | We studied the co-adsorption of hydrogen molecule and ions (Li,K,Mg,Ca) inside the single-walled carbon nanotubes (SWNTs) by using density-functional theory (DFT).The band structures (BS),density of states (DOS),charge transfer and difference charge density are presented.We discussed the interaction between the ions (Li,K,Mg,Ca) and H 2.Meanwhile,the binding energy indicates that ionization can increase the adsorption energy of H 2 in CNT. |
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| Keywords: | carbon nanotube band structure charge transfer ions |
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