Topological complexity of crystal structures: quantitative approach
Abstract:The topological complexity of a crystal structure can be quantitatively evaluated using complexity measures of its quotient graph, which is defined as a projection of a periodic network of atoms and bonds onto a finite graph. The Shannon information‐based measures of complexity such as topological information content, IG , and information content of the vertex‐degree distribution of a quotient graph, I vd, are shown to be efficient for comparison of the topological complexity of polymorphs and chemically related structures. The IG measure is sensitive to the symmetry of the structure, whereas the I vd measure better describes the complexity of the bonding network.
Document Type: Research Article
Affiliations: Crystallography, St Petersburg State University, University Emb. 7/9, St Petersburg, 199034, Russian Federation
Publication date: 2012-05-01