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利用Gaussian03程序计算出C-H键的键能是1.88 eV,键长是0.113 nm.已知H-H键能是4.748 eV,键长是0.074 nm.显然,H-H键能大于C-H键的键能,所以在常温常压下碳纳米管储氢时,以物理吸附H_2分子为主,化学形式的C-H键吸附为辅.另外,利用LJ势能函数,计算了H_2分子在碳纳米管中C原子所成的六边形中心正上方、C原子正上方以及相邻两C原子中间正上方时H_2分子与碳纳米管之间的势能.得到无论H_2分子是被吸附到管内或管外,还是被吸附到中间区域或两端区域,都是H_2分子在C原子所成的六边形中心正上方时能量最低.当H_2分子被吸附到碳纳米管中间区域时,管内和管外的H_2分子距管壁的距离分别是0.320 nm和0.309 nm;而当H_2分子被吸附到碳纳米管两端区域时,这两个距离分别是0.324 nm和0.313 nm.
The key energy of CH bond calculated by Gaussian03 program is 1.88 eV and the bond length is 0.113 nm. The known HH bond energy is 4.748 eV and the bond length is 0.074 nm. Obviously, the HH bond can be larger than the bond energy of CH bond, Carbon nanotubes under atmospheric pressure hydrogen storage, the physical adsorption of H 2 molecules, chemical forms of CH bond adsorption, supplemented by the use of LJ potential function, calculated H_2 molecules in carbon nanotubes C atoms of the six sides The potential energy between the H 2 molecule and the carbon nanotube directly above the C center and just above the middle of the C atom and the intermediate between the two C atoms.It can be obtained whether the H 2 molecule is adsorbed into the tube or the tube or adsorbed into the middle region or Both ends of the molecule have the lowest energy when the H 2 molecule is directly above the hexagonal center of the C atom. When the H 2 molecule is adsorbed to the middle region of the carbon nanotube, the distance between the H 2 molecule inside the tube and the tube away from the tube wall respectively Is 0.320 nm and 0.309 nm, respectively. When H 2 molecules are adsorbed on both ends of the carbon nanotube, the two distances are 0.324 nm and 0.313 nm, respectively.