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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic and Structural Evolution of Monoiron Sulfur Clusters, FeS_n~- and FeS_n (n = 1 - 6), from Anion Photoelectron Spectroscopy
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Electronic and Structural Evolution of Monoiron Sulfur Clusters, FeS_n~- and FeS_n (n = 1 - 6), from Anion Photoelectron Spectroscopy

机译：阴离子光电子光谱法研究单铁硫簇FeS_n〜-和FeS_n（n = 1-6）的电子和结构演化

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摘要

We report a photoelectron spectroscopic investigation of a series of monoiron-sulfur clusters FeS_n~- (n = 1 - 6) at various photon energies. Vibrationally resolved spectra were measured for FeS~- and FeS_3~-. A wealth of electronic structure information was obtained for FeS and were tentatively assigned, yielding a ~5Δ ground state for FeS and a ~7Σ~+ and a ~5Δ excited state at 0.675 and 1.106 eV above the ground state, respectively. Franck-Condon factor simulations were performed for the vibrationally resolved ~5Δground state and the ~5Δ excited state, yielding an Fe-S bond length of 2.18 and 2.29 A for the anion ground state and the ~5Δ excited state, respectively, as well as a vibrational temperature of 180 K for the anion. The electron affinities (EA's) of FeS_n were measured to be 1.725 ± 0.10, 3.222 ± 0.009, 2.898 ± 0.008, 3.129 ± 0.008, 3.262 ± 0.010, and 3.52 ± 0.02 eV for n = 1 - 6, respectively. A significant EA increase was only observed from FeS to FeS_2, whereas all larger species FeS_n (n = 3 - 6) possess EA's similar to that of FeS_2 within ±0.3 eV. By comparing the trend of EA in FeS_n to that of FeO_n, we proposed that all the FeS_n~- (n > 1) species take (S_m~(2-))Fe~(3+)(S_(n-m)~(2-)) type structures, in which Fe assumes its favorite +3 formal oxidation state. Preliminary density functional calculations were carried out and the obtained structures support the proposed structural evolution of the FeS_n~- clusters.
机译：我们报告了在各种光子能量下一系列单铁硫簇FeS_n〜-（n = 1-6）的光电子能谱研究。测量了FeS〜-和FeS_3〜-的振动分辨光谱。获得了大量有关FeS的电子结构信息，并对其进行了初步分配，分别在FeS处产生〜5Δ基态，在基态之上0.675和1.106 eV处产生〜7Σ〜+和〜5Δ激发态。对振动解析的〜5Δ基态和〜5Δ激发态进行了Franck-Condon因子模拟，分别为阴离子基态和〜5Δ激发态产生了2.18 A和2.29 A的Fe-S键长，以及阴离子的振动温度为180K。在n = 1-6时，FeS_n的电子亲和力（EA's）分别为1.725±0.10、3.222±0.009、2898±0.008、3.129±0.008、3.262±0.010和3.52±0.02 eV。仅从FeS到FeS_2观察到EA显着增加，而所有较大的FeS_n（n = 3-6）物种在±0.3 eV内具有与FeS_2相似的EA。通过比较FeS_n和FeO_n的EA趋势，我们提出所有FeS_n〜-（n> 1）物种都取（S_m〜（2-））Fe〜（3 +）（S_（nm）〜（2 -））型结构，其中Fe呈现其最喜欢的+3形式氧化态。进行了初步的密度泛函计算，得到的结构支持了FeS_n〜-团簇的拟议结构演化。

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