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

作者：Xiao, Chen-Xia; Xu, Tianlv; Maza, Julio R.; Figueredo, Fernando A.; Kirk, Steven R.; Jenkins, Samantha^*

来源：Chemical Physics Letters, 2014, 609: 117-122.

DOI：10.1016/j.cplett.2014.06.048

• STABILITY
• ELECTRON
• CLUSTERS
• SYSTEMS
• BONDS
• METAL

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 Poincare-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.

• 出版日期2014-8-5
• 单位湖南师范大学