Topological analysis of charge density in ionic solids

摘要: Abstract Topological analysis of charge density is presented for cluster models simulating ionic oxides such as MgO and Al 2 O 3 . Use the constrained space orbital variation method clusters embedded in different Madelung fields permits us to develop energy various physical meaningful contributions establish that our results are not biased description. Although decrease due donation from anions cation somehow larger than MgO, both Laplacian maps integration on topological atomic regions consistent with an picture chemical bond compounds. Moreover, integrated net charges very close full value. In summary, strongly suggests these two have be regarded essentially solids small participation covalent effects.