Structural and Electronic Properties of Ammonia Adsorption on the C 30 B 15 N 15 Heterofullerene: A Density Functional Theory Study
Structural and Electronic Properties of Ammonia Adsorption on the C 30 B 15 N 15 Heterofullerene: A Density Functional Theory Study
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DOI：
10.1166/jctn.2011.1938
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发表时间：
2011-10
影响因子：
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通讯作者：
E. Zahedi;Ahmad Seif;T. S. Ahmadi
中科院分区：
文献类型：
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作者：
E. Zahedi;Ahmad Seif;T. S. Ahmadi
用密度泛函理论研究了NH3在C30 B15 N15杂富勒烯外表面的吸附。在B3 LYP/6- 31 G * 理论水平上，使用Gaussian 03，将氨在C30 B15 N15杂富勒烯上的三个位点的附着与裸C30 B15 N15模型进行了比较。高的表面结合能表明氨经历化学吸附并且可以与长的恢复时间相容。对C_（30）B_（15）N_（15）的全态密度（TDOS）和偏态密度（PDOS）计算表明，氨对DOS没有影响。重叠布居态密度（OPDOS）表明，化学吸附是由于费米能级以下的原子轨道重叠所致，杂富勒烯在较低的HOMO轨道上具有成键特性。DOS结果表明，C30 B15 N15杂富勒烯是一种理想的氨去除或/和过滤材料。
Adsorption of NH3 on external surface of C30B15N15 heterofullerene is investigated using DFT. Attachment of ammonia at three sites on C30B15N15 heterofullerenes is compared with the bare C30B15N15 model optimized at B3LYP/6-31G* level of theory using Gaussian 03. The high surface binding energies indicates that ammonia undergoes chemical adsorption and could be compatible with the long recovery time. Total (TDOS) and partial (PDOS) density of state calculation on C30B15N15 show that the ammonia does not modify the DOS. Overlap population density of state (OPDOS) indicated that the chemical adsorption is due to overlap of atomic orbitals below the Fermi level and heterofullerene has a bonding character in lower HOMO orbitals. DOS results suggest that the C30B15N15 heterofullerene is an ideal material for elimination or/and filtering of ammonia.