Department of Chemistry Education, Chungbuk National University , Cheongju 361-763, Korea.
J Phys Chem A. 2013 Oct 10;117(40):10438-46. doi: 10.1021/jp405992m. Epub 2013 Sep 27.
Evaluation and reparameterization of previously reported ReaxFF parameters (Järvi, T. T.; et al. J. Phys. Chem. A 2011, 115, 10315-10322) is carried out for Au-S-C-H systems. Changes in Au-S and Au-Au bond parameters and S-Au-S angle bending parameters yield improvements for bond bending potential energy surfaces. The new ReaxFF parameters lead to good agreement with density functional theory geometries of small clusters and gold-thiolate nanoparticles. The energies of Au38(SCH3)24 clusters are compared, and the new ReaxFF calculations are also in good agreement with PBE calculations for the isomer orderings. In addition, the relative energies of Au40(SCH3)24 nanoparticles and Au-thiolate SAMs are calculated using the updated parameters. These new ReaxFF parameters will enable the study of the geometries and reactivity of larger gold-thiolate nanoparticles.
对之前报道的 ReaxFF 参数（Järvi，T. T.；等人。J. Phys. Chem. A 2011, 115, 10315-10322）进行评估和重新参数化，以用于 Au-S-C-H 系统。Au-S 和 Au-Au 键参数以及 S-Au-S 角弯曲参数的变化可以改善键弯曲势能面。新的 ReaxFF 参数与小金团簇和金硫醇纳米粒子的密度泛函理论几何形状吻合得很好。比较了 Au38(SCH3)24 团簇的能量，并且新的 ReaxFF 计算与 PBE 计算对于异构体顺序也非常吻合。此外，使用更新后的参数计算了 Au40(SCH3)24 纳米粒子和 Au-硫醇 SAM 的相对能量。这些新的 ReaxFF 参数将使研究更大的金硫醇纳米粒子的几何形状和反应性成为可能。
