Abstract The electronic spin properties of Fe, Co and Ni metal ions in the octahedral field formed by S and O ligands were studied by density functional theory (DFT). It is found that in M O octahedral field, the metal exhibits a high spin nature, whereas in M S octahedral field, the metal exhibits a low spin nature. This suggests that O atom is a weak-field ligand and S atom is a strong-field ligand. It is found that M O atoms are mainly ionicly bonded, whereas M S atoms are mainly covalently bonded. This result is consistent with the M O and M S bonds in the real metal oxide and sulfide minerals. Hence, M O and M S coordination compound models can be used to simulate the crystals of the real oxide and sulfide minerals. Then the adsorption of O- and S-containing flotation collectors on these two mineral models was studied. It is indicated that S-containing collectors could not effectively collect oxide minerals, but O-containing collectors have strong collecting ability to oxide minerals. In addition, the collecting ability of S- and O-containing collectors to sulfide minerals is nearly the same. These are consistent with the flotation practice that O-containing collectors have no selective collecting capacity on oxide and sulfide minerals but S-containing collectors have strongly selectively collecting capacity to sulfide minerals.

中文翻译：

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电子自旋结构对Fe、Co、Ni离子磁性及集电体吸附的影响

摘要 采用密度泛函理论(DFT)研究了铁、钴、镍金属离子在硫、氧配体形成的八面体场中的电子自旋性质。发现在MO八面体场中，金属表现出高自旋性质，而在MS八面体场中，金属表现出低自旋性质。这表明O原子是弱场配体，S原子是强场配体。发现MO原子主要是离子键合的，而MS原子主要是共价键合的。该结果与真实金属氧化物和硫化物矿物中的 MO 和 MS 键一致。因此，MO 和 MS 配位化合物模型可用于模拟真实氧化物和硫化物矿物的晶体。然后研究了含O和S的浮选捕收剂对这两种矿物模型的吸附。说明含S捕收剂不能有效捕集氧化物矿物，而含O捕收剂对氧化物矿物捕集能力强。此外，含硫和含氧的捕收剂对硫化矿物的捕收能力几乎相同。这些与浮选实践一致，即含 O 捕收剂对氧化物和硫化物矿物没有选择性捕集能力，但含 S 捕收剂对硫化矿物具有很强的选择性捕集能力。