Pansini F N N, Neto A C, de Campos M, de Aquino R M
Departamento de Física, Universidade Federal do Espírito Santo , 29075-910 Vitória, Brazil.
Departamento de Física, Universidade Federal de Roraima , 69310-000 Boa Vista, Brazil.
J Phys Chem A. 2017 Aug 3;121(30):5728-5734. doi: 10.1021/acs.jpca.7b04600. Epub 2017 Jul 19.
In this paper, an augmented all-electron double-ζ basis set is used in calculations of the structure and electronic properties of small niobium clusters. The B3PW91 and M06 DFT functionals with and without second order Douglas-Kroll-Hess (DKH) scalar relativistic corrections are also utilized. Furthermore, an additional d Gaussian type function is introduced in the standard basis sets in order to improve the description of the clusters orbitals in the valence band. Our findings show that the extra d function is important to yield accurate results of electronic properties and, in addition, the DKH corrections can be relevant when the all-electron basis sets are used in the calculations. Our best results are obtained with the M06 functional together with the DKH second order corrections and with the extra d function added to the all-electron basis set.
在本文中，一种增强的全电子双ζ基组被用于计算小铌团簇的结构和电子性质。还使用了带有和不带有二阶道格拉斯-克罗尔-赫斯（DKH）标量相对论修正的B3PW91和M06密度泛函理论（DFT）泛函。此外，在标准基组中引入了一个额外的d高斯型函数，以改进对价带中团簇轨道的描述。我们的研究结果表明，额外的d函数对于获得准确的电子性质结果很重要，此外，当在计算中使用全电子基组时，DKH修正可能是相关的。我们使用M06泛函以及DKH二阶修正，并在全电子基组中添加额外的d函数，获得了最佳结果。
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