Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan.
Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka 560-0043, Japan.
Molecules. 2019 Jan 30;24(3):505. doi: 10.3390/molecules24030505.
The aggregation of Au atoms onto a Au dimer (Au₂) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0⁻0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.
通过限制（自旋非极化）和非限制（自旋极化）密度泛函理论计算与平面波基和近似自旋投影（AP）方法，计算了 Au 原子在 MgO（001）表面上的 Au 二聚体（Au₂）上的聚集。非限制计算包括 0.0⁻0.1 eV 的自旋污染误差，并且使用 AP 方法消除了这些误差。由于非限制计算对开壳层结构的估计，由限制和非限制计算估计的聚合反应的势能曲线是不同的。这些结果表明了开壳层结构和自旋污染误差校正对于表面上小团簇聚集和分子二聚化计算的重要性。
