<br>PB12+ 和 P2B12+/0/–：非金属 P 原子掺杂的新型 B12 笼,ACS Omega

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PB12+ 和 P2B12+/0/–：非金属 P 原子掺杂的新型 B12 笼
ACS Omega ( IF 3.7 ) Pub Date : 2023-11-15 , DOI: 10.1021/acsomega.3c06002
Shi-Xiong Li ₁ , Yue-Ju Yang ₁ , De-Liang Chen ₁

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本文从理论上描述了一种新型非金属原子掺杂硼团簇。当B ₁₂基序上添加一个磷原子并失去一个电子时，就得到了一个新颖的B ₁₂笼，该笼由两端两个B ₃环和中间一个B ₆环组成，形成三角形双截头体。有趣的是，这个B ₁₂笼是由三个B ₇单元从三个方向以120°角连接在一起形成的。当两个P原子添加到B ₁₂基序上时，也获得了这种新颖的B ₁₂笼，并且两个P原子连接到三角形双截头体两端的B ₃环上，形成三角形双锥体（约翰逊立体）。令人惊讶的是，中性、单阳离子和单阴离子 P ₂ B ₁₂ ^+/0/–的全局最小值具有相同的笼结构，具有D _{3 h}对称性；这是同结构中最小的硼笼。 P原子有五个价电子，根据笼PB ₁₂ ⁺和P ₂ B ₁₂的自适应自然密度分配成键分析，除了一个孤对电子外，P原子的其他三个电子与每个B原子的一个电子结合B ₃环上形成三个2c-2e σ键，并通过共价相互作用与B原子形成三个电子共享键，稳定B ₁₂笼。计算得到的光电子能谱可以与未来的实验值进行比较，为P _n B ₁₂ ^– ( n = 1–2)的识别和确认提供理论依据。

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PB12+ and P2B12+/0/–: The Novel B12 Cage Doped by Nonmetallic P Atoms

A new kind of nonmetallic atom-doped boron cluster is described herein theoretically. When a phosphorus atom is added to the B₁₂ motif and loses an electron, a novel B₁₂ cage is obtained, composed of two B₃ rings at both ends and one B₆ ring in the middle, forming a triangular bifrustum. Interestingly, this B₁₂ cage is formed by three B₇ units joined together from three directions at an angle of 120°. When two P atoms are added to the B₁₂ motif, this novel B₁₂ cage is also obtained, and two P atoms are attached to the B₃ rings at both ends of the triangular bifrustum, forming a triangular bipyramid (Johnson solid). Amazingly, the global minimums of neutral, monocationic, and monoanionic P₂B₁₂^+/0/– have the same cage structure with a D_3h symmetry; this is the smallest boron cage with the same structure. The P atom has five valence electrons, according to adaptive natural density partitioning bonding analyses of cage PB₁₂⁺ and P₂B₁₂, in addition to one lone pair, the other three electrons of the P atom combine with an electron of each B atom on the B₃ ring to form three 2c–2e σ bonds and form three electron sharing bonds with B atoms through covalent interactions, stabilizing the B₁₂ cage. The calculated photoelectron spectra can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of P_nB₁₂^– (n = 1–2).

更新日期：2023-11-15

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