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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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平面bnbe(n=1～7)团簇的结构和稳定性理论研究
, PP. 61-65
Keywords: 硼铍团簇,几何结构,稳定性,密度泛函
Abstract:
运用密度泛函理论(dft)对平面bnbe(n=1～7)的结构、稳定性及势能面进行了计算.通过计算得到了bnbe(n=1～7)团簇的最稳定结构.值得注意的是,bnbe(n=1～7)团簇的结构模式转变发生在n=1到n=2之间.平均原子成键能(be)、成键能增量(ibe)、能量二次差分(δ2e)和能隙(δe)的变化图揭示了b4be和b7be具有较高的稳定性.结果表明,bnbe(n=1～7)团簇的稳定性与离域π分子轨道、σ正切分子轨道和σ径向分子轨道的相互作用有关.价分子轨道和核独立化学位移(nics)的分析证明异构体bnbe(n=2～5)都具有π-芳香性.理论分析表明,b4be具有σ-和π-双芳香性.有趣的是,在ccsd(t)/6-311+g(d)//b3lyp/6-311+g(d)水平上,b4be是热力学上和动力学上稳定的,可能在将来的实验中观察到.
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