Yang Bin, Xu Xi-Ling, Zheng Wei-Jun, Xu Hong-Guang
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
J Phys Chem A. 2022 Feb 24;126(7):1182-1193. doi: 10.1021/acs.jpca.1c10810. Epub 2022 Feb 15.
We investigated the structural characteristics and bonding properties of CrSi ( = 1-12) clusters by using anion photoelectron spectroscopy combined with density functional theory calculations. The experimental and theoretical results reveal that Cr atoms of the most stable structures of CrSi clusters with < 8 are located at the surface, while the most stable structures of CrSi clusters with ≥ 8 have one Cr encapsulated in the cage consisting of the other Cr atom and the Si atoms. The Cr-Cr interaction in the most stable structures of CrSi clusters is strong, except that the Cr-Cr interaction in the lowest lying isomer of the CrSi cluster is weak. The structure of CrSi can be viewed as the Cr surrounded by a chair-shaped silicon six-membered ring with the C symmetry. CrSi has a C symmetric antihexagonal prism structure with two Cr atoms located at the center and the surface of the Si cage, respectively. The magnetic moments of CrSi are 1 μB except that the magnetic moment of CrSi is 9 μB.
我们通过结合阴离子光电子能谱和密度泛函理论计算，研究了CrSiₙ（n = 1 - 12）团簇的结构特征和键合性质。实验和理论结果表明，n < 8的CrSi团簇最稳定结构中的Cr原子位于表面，而n ≥ 8的CrSi团簇最稳定结构中有一个Cr原子被包裹在由其他Cr原子和Si原子组成的笼中。CrSi团簇最稳定结构中的Cr - Cr相互作用很强，除了CrSi₁₂团簇能量最低的异构体中Cr - Cr相互作用较弱。CrSi₆的结构可看作是Cr被具有C₂对称性的椅式硅六元环包围。CrSi₈具有C₂对称的反六棱柱结构，两个Cr原子分别位于Si笼的中心和表面。CrSiₙ的磁矩除CrSi₁₂为9 μB外均为1 μB。
