A QTAIM perspective of the Si6Li6 potential energy surface using quantum topology phase diagrams

We explore and expand the known potential energy surface of Si6Li6 using quantum topology within the QTAIM formalism to include seventeen new unique topologies. To accommodate the non-nuclear attractors (NNAs) that exist for some isomers of Si6Li6, two types of 3-D quantum topology phase diagram are created to ensure unique solutions of the Poincaré–Hopf relation. The position of the most energetically stable isomer on the quantum topology phase diagram contrasts strongly with earlier work on a range of isomer sets. A cage critical point (CCP) violating the condition of enclosing topological features is discovered for a topologically unstable molecular graph.