摘要
在B3LPY∕6-31g(d, p)水平上计算了Al7C以及Na原子修饰Al7C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Al7CNa团簇上的吸附,结果表明Na原子的引入能有效提高对H2分子的吸附作用。
The structures of Al7C and Na decorated Al7C are calculated by B3LYP/6-31g(d, p) and the natural bond orbitals and stability were analyzed. The adsorption structure of H2 molecule on Al7CNa cluster was calculated. The results showed that the adsorption of H2 molecules can be markedly strengthened by doping Na atom into Al7C cluster.
出处
《应用物理》
CAS
2021年第5期296-302,共7页
Applied Physics
