加权均值及其改进的离散度

G. L. Gutsev
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引用次数: 5

摘要

E和中性和带电铁簇Fen, Fen和Fen (n = 2-20)的几何结构将被讨论。计算结果将与实验数据进行比较,特别是与Fen +磁矩测量最近获得的数据进行比较。我们考虑了铁簇氧化物、单铁原子氧化物FeOn (n ~ 18)和FeXn超卤素。我们给出了小铁簇与OH、N2、CO、NO、O2和H2O之间气相相互作用的计算模拟结果。讨论Fe12O12簇表面化学吸附和笼形形成之间的竞争。用Fe2O2的自然键轨道分析定性地解释了Fe12O12的磁猝灭现象。本文将特别关注基态Fe13簇表面化学吸附的碳的结构模式。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The weighted mean and its improved dispersion
E and geometrical structure of neutral and charged iron clusters Fen, Fen, and Fen (n = 2-20) will be discussed. Computational results will be compared to experimental data, in particular, to the recent data obtained from the magnetic moment measurements of Fen +. We consider iron cluster oxides, single Fe atom oxides FeOn for n up to 18, and FeXn superhalogens. We present the results of computational simulations of gas-phase interactions between small iron clusters and OH, N2, CO, NO, O2, and H2O. Competition between surface chemisorption and cage formation in Fe12O12 clusters will be discussed. The magnetic quenching found for Fe12O12 will be qualitatively explained using the natural bond orbital analysis for Fe2O2. Special attention will be paid to the structural patterns of carbon chemisorbed on the surface of a ground-state Fe13 cluster.
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