Abstract The growth behavior and electronic and magnetic properties of AgnTi (n = 1–16) clusters have been studied by using density functional theory and unbiased structure prediction method. Geometry optimizations indicate that a Ti atom in low-energy AgnTi cluster occupies the highest coordination position. The growth of the ground state structure shows an obvious regularity. The infrared, Raman and photoelectron spectra of AgnTi isomers have been simulated and can be used for their structural identification in the future. The AgnTi clusters with 19 and 17 valence electrons are respectively the easiest to lose and obtain one electron. The stability and chemical activity of the most stable structures have been analyzed by means of the averaged binding energy, dissociation energy and the gap of energy level. It is found that the Ag14Ti cluster has greater stability and large energy gap and can be regarded as a superatom. Silver-titanium cluster as a CO adsorption material must have very small size or the concentration of Ti atoms must reach a certain value. The calculation of magnetic moment and charge distribution shows that the magnetic moment of Ti atom in AgnTi cluster increases almost completely for n = 1–8, and significantly decreases or quenches for n = 9–16. The charge transfer between Ti and Ag atoms is the main reason for the change of magnetic moment of Ti atom.

中文翻译：

---

AgnTi合金团簇的生长机理及电子磁性能

摘要 利用密度泛函理论和无偏结构预测方法研究了AgnTi (n = 1-16) 团簇的生长行为和电子和磁性。几何优化表明低能AgnTi簇中的Ti原子占据最高配位位置。基态结构的增长表现出明显的规律性。AgnTi异构体的红外光谱、拉曼光谱和光电子光谱已被模拟，可用于未来的结构鉴定。分别有 19 个和 17 个价电子的 AgnTi 簇最容易失去和获得一个电子。通过平均结合能、解离能和能级间隙分析了最稳定结构的稳定性和化学活性。发现Ag14Ti团簇具有更大的稳定性和大的能隙，可以看作是一个超原子。作为CO吸附材料的银钛团簇必须具有非常小的尺寸或Ti原子的浓度必须达到一定值。磁矩和电荷分布的计算表明，AgnTi 簇中 Ti 原子的磁矩在 n = 1-8 时几乎完全增加，在 n = 9-16 时显着减小或淬灭。Ti原子与Ag原子之间的电荷转移是Ti原子磁矩变化的主要原因。磁矩和电荷分布的计算表明，AgnTi 簇中 Ti 原子的磁矩在 n = 1-8 时几乎完全增加，在 n = 9-16 时显着减小或淬灭。Ti原子与Ag原子之间的电荷转移是Ti原子磁矩变化的主要原因。磁矩和电荷分布的计算表明，AgnTi 簇中 Ti 原子的磁矩在 n = 1-8 时几乎完全增加，在 n = 9-16 时显着减小或淬灭。Ti原子与Ag原子之间的电荷转移是Ti原子磁矩变化的主要原因。