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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density functional theory assessment of molecular structures and energies of neutral and anionic Al_n (n = 2-10) clusters
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Density functional theory assessment of molecular structures and energies of neutral and anionic Al_n (n = 2-10) clusters

机译：密度泛函理论评估中性和阴离子Al_n（n = 2-10）团簇的分子结构和能量

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摘要

We report the results of a benchmarking study on hybrid, hybrid-meta, long-range-corrected, meta-generalized gradient approximation (meta-GGA), and GGA density functional theory (DFT) methods for aluminum (Al) clusters. A range of DFT functionals, such as B3LYP, B1B95, PBE0, mPW1PW91, M06, M06-2X, ωB97X, ωB97XD, TPSSh, BLYP, PBE, mPWPW91, M06-L, and TPSS, have been used to optimize the molecular structures and calculate the vibrational frequencies and four energetic parameters for neutral and anionic Al_n (n = 2-10) clusters. The performances of these functionals are assessed systematically by calculating the vertical ionization energy for neutral Al clusters and the vertical electron detachment energy for anionic Al clusters, along with the cohesive energy and dissociation energy. The results are compared with the available experimental and high-level ab initio calculated results. The calculated results showed that the PBE0 and mPW1PW91 functionals generally provide better results than the other functionals studied. TPSS can be a good choice for the calculations of very large Al clusters. On the other hand, the B3LYP, BLYP, and M06-L functionals are in poor agreement with the available experimental and theoretical results. The calculated results suggest that the hybrid DFT functionals like B3LYP do not always provide better performance than GGA functionals.
机译：我们报告了铝，铝簇的混合，混合元，远程校正，亚广义梯度近似（元GGA）和GGA密度泛函理论（DFT）方法的基准研究的结果。一系列DFT功能（例如B3LYP，B1B95，PBE0，mPW1PW91，M06，M06-2X，ωB97X，ωB97XD，TPSSh，BLYP，PBE，mPWPW91，M06-L和TPSS）已用于优化分子结构并计算中性和阴离子Al_n（n = 2-10）团簇的振动频率和四个能量参数。通过计算中性铝团簇的垂直电离能和阴离子铝团簇的垂直电子离解能以及内聚能和离解能，可以系统地评估这些功能的性能。将结果与可用的实验和高级从头算起的结果进行比较。计算结果表明，PBE0和mPW1PW91功能通常比研究的其他功能提供更好的结果。 TPSS是计算非常大的Al团簇的理想选择。另一方面，B3LYP，BLYP和M06-L功能与可用的实验和理论结果不符。计算结果表明，混合DFT功能（如B3LYP）并不总是提供比GGA功能更好的性能。

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