Reverse Topological Approach

In the general section on topologies the deconstruction of atomistic structures into topologies was introduced: By way of identifying building blocks (BBs) and condensing each of them to a single vertex a topology is obtained.

The reverse of the approach which we call Reverse Topological Approach (RTA) [7] [5] can be used to generate atomistic structures in silico:

This construction can be performed with the Weaver program.
The set of Building blocks already defines possible topologies by Coordination and Connectivity, in the above case a (3,4) net with only 3-4 connections is required. In addition to that the geometry of the vertices of the topology has to match roughly. The four-coordinated vertex should for example not be tetrahedral, but something close to squareplanar.

Classification

Herein the Connectivity and Geometry classification methods are introduced. With the Connectivity classification data, connectivity patterns between vertices can be identified. The Geometry classification data helps to identify the shapes of the vertices belonging to each (embedded) topology. Noth can be used to preselect possible topologies to construct and predict hypothetical MOF structures.
(read more ...)