【摘 要】
：
We studied the co-adsorption of hydrogen molecule and ions (Li, K, Mg, Ca) insidethe single-waUed carbon nanotubes (SWNTs) by using density-functional theory (D
【机 构】
：
College of Physical Science and Technology
【基金项目】
：
Supported by the National Natural Science Foundation of China;and the Research Fund for the Doctoral Program of Higher Education of China
论文部分内容阅读
We studied the co-adsorption of hydrogen molecule and ions (Li, K, Mg, Ca) insidethe single-waUed carbon nanotubes (SWNTs) by using density-functional theory (DFT). The bandstructures (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. Meanwhile, the bindingenergy indicates that ionization can increase the adsorption energy of H in CNT.
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