Exploration of the potential energy surface in mixed Zintl clusters applying an automatic Johnson polyhedra generator: the case of arachno E₆M₂^4- (E = Si, Ge, Sn; M = Sb, Bi).

ABSTRACT: A new algorithm called Automatic Johnson Cluster Generator (AJCG) is presented, which, as its name indicates, allows the definition of the desired Johnson polyhedron to subsequently carry out all the possible permutations between the atoms that form this polyhedron. This new algorithm allows the exhaustive study of the structures' potential energy surface (PES). In addition, the AJCG algorithm is helpful for the study of three-dimensional compounds such as boranes or Zintl clusters and their structural derivatives with two or more different atoms. The automatic filling of vertices is particularly useful in mixed compounds because of the possibility of taking into account all possible configurations in the structure. As a test system, we investigated the arachno-type E₆M

SUBMITTER: Baez-Grez R 

PROVIDER: S-EPMC10426391 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature