%0 Journal Article
%T H<sub>2</sub>在Na修饰Al<sub>7</sub>C团簇上物理吸附的理论研究<br>Theoretical Study of Physical Adsorption of H<sub>2</sub> on Na-Decorated Al<sub>7</sub>C Cluster
%A 秦彦军
%A 李萍
%A 杨慧慧
%A 尹伟
%A 万星星
%J Applied Physics
%P 296-302
%@ 2160-7575
%D 2021
%I Hans Publishing
%R 10.12677/APP.2021.115035
%X 在B3LPY∕6-31g<span>(d, p)</span>水平上计算了Al<sub>7</sub>C以及Na原子修饰Al<sub>7</sub>C团簇的结构并进行了自然键轨道和稳定性分析。最后计算了氢分子在Al<sub>7</sub>CNa团簇上的吸附，结果表明Na原子的引入能有效提高对H<sub>2</sub>分子的吸附作用。<br />
The structures of Al<sub>7</sub>C and Na decorated Al<sub>7</sub>C are calculated by B3LYP/6-31g(d, p) and the natural bond orbitals and stability were analyzed. The adsorption structure of H<sub>2</sub> molecule on Al<sub>7</sub>CNa cluster was calculated. The results showed that the adsorption of H<sub>2</sub> molecules can be markedly strengthened by doping Na atom into Al<sub>7</sub>C cluster.
%K 密度泛函理论(DFT)，Al<sub>7</sub>CNa团簇，H<sub>2</sub>分子吸附<br>Density Functional Theory (DFT)
%K Al<sub>7</sub>CNa Cluster
%K H<sub>2</sub> Adsorption
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=42489