title: Energies and spin states of FeS(0/-), FeS2(0/-), Fe2S2(0/-), Fe3S4(0/-), and Fe4S4(0/-) clusters.
abstract: The structures and energies of the electronic ground states of the FeS(0/-), FeS2(0/-), Fe2S2(0/-), Fe3S4(0/-), and Fe4S4(0/-) neutral and anionic clusters have been computed systematically with nine computational methods in combination with seven basis sets. The computed adiabatic electronic affinities (AEA) have been compared with available experimental data. Most reasonable agreements between theory and experiment have been found for both hybrid B3LYP and B3PW91 functionals in conjugation with 6-311+G* and QZVP basis sets. Detailed comparisons between the available experimental and computed AEA data at the B3LYP/6-311+G* level identified the electronic ground state of (5)Δ for FeS, (4)Δ for FeS(-), (5)B2 for FeS2, (6)A1 for FeS2(-), (1)A1 for Fe2S2, (8)A' for Fe2S2(-), (5)A'' for Fe3S4, (6)A'' for Fe3S4(-), (1)A1 for Fe4S4, and (1)A2 for Fe4S4(-). In addition, Fe2S2, Fe3S4, Fe3S4(-), Fe4S4, and Fe4S4(-) are antiferromagnetic at the B3LYP/6-311+G* level. The magnetic properties are discussed on the basis of natural bond orbital analysis.
authors.affiliation: State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, PR China.
authors.forename: Yan-Ni
authors.initials: YN
authors.lastname: Li
authors.forename: Shengguang
authors.initials: S
authors.lastname: Wang
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.forename: Rui
authors.initials: R
authors.lastname: Gao
authors.forename: Chun-Yu
authors.initials: CY
authors.lastname: Geng
authors.forename: Yong-Wang
authors.initials: YW
authors.lastname: Li
authors.forename: Jianguo
authors.initials: J
authors.lastname: Wang
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao
mesh_terms: D000838:Anions / Q000737:chemistry; D004578:Electron Spin Resonance Spectroscopy; D004583:Electrons; D005296:Ferrous Compounds / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008280:Magnetics; D011789:Quantum Theory; D013440:Sulfides / Q000737:chemistry*
chemical_list: D000838:Anions; D005296:Ferrous Compounds; D013440:Sulfides; C111959:greigite; D007501:Iron; C022597:ferrous sulfide