【摘 要】
：
利用密度泛函理论(DFT)的B3PW91方法,在6-311G水平上对BMgn,AlMgn(n=1—12)团簇进行了几何结构优化和电子性质分析.发现随着原子个数的增加,B原子进入镁团簇的内部,而AlMgn和
【机 构】
：
河南大学计算材料科学研究所河南大学物理与电子学院,河南大学计算材料科学研究所河南大学物理与电子学院,河南大学计算材料科学研究所河南大学物理与电子学院,河南大学计算材料科学研究所河南大学物理与电子学院,
论文部分内容阅读
利用密度泛函理论(DFT)的B3PW91方法,在6-311G水平上对BMgn,AlMgn(n=1—12)团簇进行了几何结构优化和电子性质分析.发现随着原子个数的增加,B原子进入镁团簇的内部,而AlMgn和镁团簇有相似的生长模式.B,Al原子的掺杂均能使镁团簇的平均结合能增大,稳定性增强,BMgn,AlMgn(n=1—12)团簇的稳定性主要由几何结构决定.由于B,Al原子的诱导,主体镁团簇的3p轨道的自然键轨道(NBO)电荷布居有了较大改变.AlMgn团簇的Mg原子3p轨道NBO电荷布居的平均值的峰值与AlMgn团簇的稳定性一致.
The geometric structure and electronic properties of BMgn and AlMgn (n = 1-12) clusters at 6-311G level were investigated by B3PW91 method with density functional theory (DFT). It was found that with the increase of atomic number, B atoms enter into the magnesium clusters, and AlMgn and magnesium clusters have similar growth patterns. The doping of B and Al atoms can increase the average binding energy of magnesium clusters and increase the stability of BMGs, AlMgn (n = 1-12) The stability of a cluster is mainly determined by its geometry. Due to the induction of B and Al atoms, the natural bond orbit (NBO) charge of the 3p orbital of the host magnesium cluster greatly changes. The peak value of the mean NBO charge distribution of the 3p orbital of Mg atoms is consistent with the stability of AlMgn clusters.
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