In this study, the nondissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si12C12 nanocage can hold up to five N2H4 molecules with the maximum average adsorption energy per hydrazine molecule of − 46.11 kcal/mol. The calculated hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si12C12 nanocage are more appropriate than adsorption of hydrazine dimers.

中文翻译：

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Si12C12 类富勒烯纳米团簇的肼捕获能力：DFT 研究

在这项研究中，使用密度泛函理论在 wB97XD/6-31G(d) 计算水平上研究了 Si12C12 纳米团簇表面上的非解离肼 (N2H4) 吸附。结果表明，Si12C12 纳米笼最多可容纳五个 N2H4 分子，每个肼分子的最大平均吸附能为 - 46.11 kcal/mol。计算出的所需纳米笼的肼吸收能力高达 25%，处于实际应用的理想范围内。结果表明，在Si12C12纳米笼上吸附肼单体比吸附肼二聚体更合适。