团簇Ti_(4)P的磁性及电子自旋密度

Magnetic Properties and Electron Spin Density of Ti_(4)P Clusters

为更加深入地了解团簇Ti_(4)P的磁性和电子自旋性质,使用密度泛函理论(DFT)中的B3LYP/Lan12dz方法对所设计的初始构型进行优化,排除虚频和重复构型后最终得到7种优化构型。从原子轨道成单电子数、不同原子的磁矩和各构型s,p,d轨道的态密度图进行分析后发现,团簇Ti_(4)P的磁性主要来源于Ti-3d轨道,但s和p轨道对团簇磁性的贡献仍不可忽略。通过分析电子自旋密度值和自旋密度图可知,构型1(4)外围电子分布均匀,α电子和β电子重叠部分分布均匀,相对于其他构型更加稳定;相对于构型2(4)来说,构型1(2)具有更好的稳定性;从能量角度分析,构型2(2)的稳定性低于构型1(2)和2(4)。

In order to gain a deeper understanding about the magnetic and electronic spin properties of the cluster Ti_(4)P,the B3LYP/Lan12dz method in density functional theory(DFT)was employed to optimize the designed initial configuration,and the final result was obtained after excluding the false frequency and repeated configuration.Seven optimized configurations were obtained.After analyzing the atomic orbital into single electron number,the magnetic moments of different atoms,and the density of states diagrams of s,p and d atomic orbitals of each configuration,it was found that the magnetic properties of the cluster Ti_(4)P mainly come from Ti-3d orbital.However,the contribution of s and p orbitals to the magnetic properties of the cluster cannot be ignored.By analyzing the electron spin density value and the spin density map,we found that the peripheral electron distribution of configuration 1(4)is uniform,and the overlapping part ofαelectron andβelectron is evenly distributed,which is more stable than other configurations.Compared with configuration 2(4),configuration 1(2)has higherstability.From the energy point of view,the stability of configuration 2(2)is lower than that of configurations 1(2)and 2(4).