(AlB_2)_m(m=1～6)团簇的几何结构和电子性质  

Geometries and electronic properties of (AlB_2)_m(m=l～6) clusters

作　　者：刘立仁[1] 雷雪玲[1] 陈杭[1] 刘志锋[1] 祝恒江[1] 

机构地区：[1]新疆师范大学数理信息学院,乌鲁木齐830054

出　　处：《原子与分子物理学报》2011年第1期59-66,共8页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区高校科研计划重点项目基金(xjedu2009i27);国家自然科学基金(10964012);新疆师范大学优先发展学科基金

摘　　要：采用密度泛函理论(DFT)中的B3LYP方法得到了(A1B2)_m团簇的平衡几何结构.计算并分析了基态掺杂团簇的平均结合能、电离势、能隙和前线分子轨道.结果表明:掺杂团簇(A1B_2)_m(m=1～6)整体上具有较高化学活性,(A1B_2)_5团簇具有金属特征.Al原子总是向团簇外围扩散并且以配位数较少的方式与主团簇结合,团簇表现出以A1B2分子为基元生长的迹象.B-A1键长大于B-B键长.电荷总是从A1原子转移到B原子.(AlB_2)_m团簇中B原子的2声轨道在成键中起主要作用,并使(A1B_2)_m团簇趋于形成离域π键.The equilibrium geometries of the （AlB2）m clusters have been obtained by Density Functional Theory at B3LYP/6-31＋G（d,p） level. The binding energy per atom, the ionization potential, the energy gap and the HOMO orbital are all calculated and discussed. The calculated results show that the doped-clusters （AlB2）m （m=1~6） have higher chemical activation. The （AlB2）5 cluster characters metal feature. Among （AlB2）m clusters, Al atoms prefer on the periphery of the doped-clusters with the coordination number at least. B-Al bond length is longer than B-B bond length. Charges transfer always from Al atoms to B atoms. The 2p orbital of B takes an active role in the bonding, which makes the clusters easier to form delocalizedπ-bond.

关 键 词：密度泛函理论 (AlB2)m团簇 基态结构 电子性质 

分 类 号：O561[理学—原子与分子物理]