Abstract

The clusters In_xO (x = 2, 3) and In₄O^0/—1 arestudied using density functional theory (B3PW91). The global minima contain linear di-coordinated, T-shape tri-coordinated, and planar tetra-coordinated oxygen atoms for In₂O, In₃O, and In₄O, respectively. 18-valence electrons contribute to square structure of In₄O. Excitingly, 19-valence electron in [In₄O]^– contains tetra-coordinated oxygen. Molecular orbitals analysis reveals that delocalized π-bonding and σ-bonding orbitals stabilize the planar tetra-coordinated bonding of oxygen. In addition, the stability becomes worse with a decrease in coordination number.

中文翻译：

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InxO (x = 2, 3) 和 In4O0/–1 的结构和电子特性的理论研究

摘要

使用密度泛函理论 (B3PW91)研究了簇 In _x O ( x  = 2, 3) 和 In ₄ O ^0/—1。全局最小值分别包含 In ₂ O、In ₃ O 和 In ₄ O 的线性双配位、T 形三配位和平面四配位氧原子。18 价电子有助于 In ₄ O 的方形结构。令人兴奋的是，[In ₄ O] 中的19 价电子^–含有四配位氧。分子轨道分析表明，离域的 π 键和 σ 键轨道稳定了氧的平面四配位键。此外，稳定性随着配位数的减少而变差。