Open AccessInvestigating the spin state and electronic structure of the Fe3O cluster from MOF MIL-100(Fe)
Author(s) -
Ha Phuong Thao,
Nguyen Minh Thu,
Phan Bach Thang,
Lê Minh Hưng
Publication year - 2020
Publication title -
khoa học và công nghệ: tự nhiên
Language(s) - English
Resource type - Journals
ISSN - 2588-106X
DOI - 10.32508/stdjns.v2i6.875
Subject(s) - unpaired electron , cluster (spacecraft) , electron , spin states , spin (aerodynamics) , chemistry , crystallography , electronic structure , atomic physics , metal , materials science , computational chemistry , physics , inorganic chemistry , organic chemistry , quantum mechanics , computer science , thermodynamics , programming language
In this paper, we investigate the spin state of the Fe3O cluster from MIL-100(Fe), each Fe site of which possesses either one unpaired electron, three unpaired electrons, or five unpaired electrons. Total energies with respect to different spin states were optimized with the PBE, B3LYP, HF, and MP2 methods in combination with various basis sets (6-31G, 6-31G*, 6-311G(d,p)) for non-metal ions and pseudopotentials for Fe (SDD and LanL2DZ). The results of B3LYP, MP2, and HF methods predicted that each Fe site had five unpaired electrons in the most stable spin state. However, the results of PBE show two opposite cases. In one case, PBE predicted each Fe had one unpaired electron, while in the remaining PBE cases, each Fe site was predicted to exhibit five unpaired electrons. We finally conclude the Fe3O cluster with 15 unpaired electrons is the most stable structure.