Hydrogen adsorption properties of the CN3Be3+ cluster have been studied using density functional theory and MP2 method with a 6–31++G** basis set. Five hydrogen molecules get adsorbed on the CN3Be3+ cluster with a hydrogen storage capacity of 10.98 wt%. Adsorption of three H2 molecules on one of the three Be atoms in a cluster is reported for the first time. It is due to the more positive charge on this Be atom than the remaining two. The average value for H2 adsorption energy in CN3Be3+ (5H2) complexes is 0.41 (0.43) eV/H2 at MP2 (wB97XD) level, which fits well within the ideal range. Adsorption energy from electronic structure calculations plays an important role in retaining the number of H2 molecules on a cluster during atom-centered density matrix propagation (ADMP) molecular dynamics (MD) simulations. According to ADMP-MD simulations, out of five H2 adsorbed molecules on CN3Be3+, four and two H2 molecules remain absorbed on CN3Be3+ cluster at 275 K and 350 K, respectively, during the simulation.

中文翻译：

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CN3Be3+簇上H2吸附的从头算计算和分子动力学模拟

CN3Be3+ 簇的氢吸附特性已使用密度泛函理论和 MP2 方法以 6-31++G** 基组进行了研究。五个氢分子被吸附在 CN3Be3+ 簇上，储氢容量为 10.98 wt%。首次报道了三个 H2 分子在簇中三个 Be 原子之一上的吸附。这是因为这个 Be 原子上的正电荷比其余两个原子多。CN3Be3+ (5H2) 配合物的 H2 吸附能平均值在 MP2 (wB97XD) 水平为 0.41 (0.43) eV/H2，在理想范围内。在原子中心密度矩阵传播 (ADMP) 分子动力学 (MD) 模拟过程中，来自电子结构计算的吸附能在保持簇上 H2 分子的数量方面起着重要作用。根据 ADMP-MD 模拟，