导体表面电荷不均匀分布的数值计算

用积分法分析了被屏蔽导体表面的电荷分布,提出了一种具有特殊场域的求解电场 方法,为了求解在奇异点的积分,提出了一系列解析公式,可以避免复杂的数学处理,还分析了一个具体实例的临近效应,讨论了积分法的计算精度 。     

Probing structural and electronic properties of divalent metal Mgn+1 and SrMgn (n=2–12) clusters and their anions

Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_n+1 and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.