We performed density-functional-theoretical calculations for the putative low energy (AuPt)₄ isomer nanoclusters adsorbed on (TiO₂)₃₇ prolate-like nano-wire substrate. We studied the adsorbtion of the bimetallic nanoclusters on the triangular face of the nano-wire. Our results suggest that the stability energy of the complex (cluster and wire) increases during the adsorption process with respect to the free standing cases significantly. It was found that the preferred configurations of the adsorbed clusters in terms of energy are those where both metallic atoms (Au and Pt) are in contact with the surface. Results on the partial reconstruction of the clusters after adsorption and the variations in interatomic distances during the adsorption process are also reported. We briefly discuss the optical properties of the system when using Hubbard corrections (U) for the Ti and O atomic orbitals in the case of the pristine (TiO₂) wire and for the bimetallic adsorbed on the wire. Finally, we briefly comment on some experimental results of similar systems adsorbed on (TiO₂) surfaces.

我们对吸附在 (TiO ₂ ) ₃₇上的假定低能量 (AuPt) ₄异构体纳米团簇进行了密度泛函理论计算长条状纳米线基板。我们研究了双金属纳米团簇在纳米线三角形面上的吸附。我们的结果表明复合物（簇和线）的稳定能在吸附过程中相对于独立情况显着增加。发现就能量而言，吸附团簇的优选配置是金属原子（Au 和 Pt）都与表面接触的那些配置。还报告了吸附后簇的部分重建结果和吸附过程中原子间距离的变化。我们简要讨论了在原始 (TiO ₂) 导线和吸附在导线上的双金属。最后，我们简要评论了吸附在（TiO ₂）表面上的类似系统的一些实验结果。