Single-root networks for describing the potential energy surface of Lennard-Jones clusters

Potential energy surface (PES) holds the key in understanding a number of atomic clusters or molecular phenomena. However, due to the high dimension and incredible complexity of PES, only indirect methods can be used to characterize a PES of a given system in general. In this paper, a branched dynamic lattice searching method was developed to travel the PES, which was described in detail by a single-root network (SRN). The advantage of SRN is that it reflects the topological relation between different conformations and highlights the size of each structure energy trap. On the basis of SRN, to demonstrate how to transform one conformation to another, the transition path that connects two local minima in the PES was constructed. Herein, we take Lennard-Jones (LJ) clusters at the sizes of 38, 55, and 75 as examples. It is found that the PES of these three clusters have many local funnels and each local funnel represents one morphology. If a morphology is located more frequently, it will lie in a larger local funnel. Besides, certain steps of the transition path were generated successfully, such as changing from icosahedral to truncated octahedral of the LJ₃₈-cluster. Though we do not exhibit all the parts of the PES or all transition paths, this method indeed works well in the local area and can be used more widely.