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首页> 外文期刊>Structural Chemistry >On the asymmetry in molybdenum–oxygen bonding in the MoO3 structure: ETS–NOCV analysis
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On the asymmetry in molybdenum–oxygen bonding in the MoO3 structure: ETS–NOCV analysis

机译：MoO3 结构中钼-氧键的不对称性：ETS-NOCV分析

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摘要

In the present study, the analysis of natural orbitals for chemical valence (NOCV) combined with the extended-transition-state (ETS) bond-energy decomposition method (ETS–NOCV) was applied to characterize an asymmetry in Mo–O bonding in MoO3 crystal. Considered were three non-equivalent oxygen sites (O1, O2, O3) in the Mo7O30H18 cluster model of (010) surface of MoO3. The ETS–NOCV method leads to the conclusion that an increase in the Mo–O distances, from 1.68 Å (for Mo–O1), through 1.73 Å (for Mo–O2), up to 1.94 Å (for Mo–O3), is directly related to decrease in strength of both σ- and π-contributions of Mo–O bond. Further, Mo–O connection appeared to exhibit both ionic (the charge transfer from 2p orbital of oxygen to molybdenum) and the covalent (charge accumulation in the region of Mo–O) components. Finally, the trend in the orbital energy stabilization (ΔE orb) originating from the dominant σ- and π-bond contributions appeared to correlate very well with the oxygen-vacancy formation energies published earlier by Tokarz-Sobieraj et al. (Surf Sci 489:107, 2001).
机译：在本研究中，结合扩展价态（ETS）键-能量分解方法（ETS–NOCV）对化学价（NOCV）的天然轨道进行了分析，以表征MoO3中Mo–O键的不对称性晶体。在MoO3 的（010）表面的Mo7 O30 H18 簇模型中考虑了三个非等价的氧位点（O1，O2，O3）。 ETS–NOCV方法得出的结论是，Mo–O距离从1.68Å（对于Mo–O1）到1.73Å（对于Mo–O2）增加到1.94Å（对于Mo–O3）有所增加，与Mo-O键的σ和π贡献强度的下降直接相关。此外，Mo-O连接似乎表现出离子性（电荷从氧的2p轨道到钼的转移）和共价（电荷在Mo-O区域中积累）组成。最后，源于主要的σ和π键贡献的轨道能量稳定趋势（ΔEorb ）似乎与Tokarz-Sobieraj等人早先发表的氧空位形成能很好地相关。 （Surf Sci 489：107，2001）。

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