title: Understanding the Central Location of a Hexagonal Hole in a B36Cluster.
abstract: The most stable form of a B36cluster has a central hexagonal hole. Such an interesting finding has led to the possible synthesis of a 2D boron sheet by employing the B36cluster as the building unit. Herein, a DFT study to investigate the reason for the central location of the hexagonal hole in the B36cluster is presented. The results show that the B36cluster with a central hexagonal hole is highly thermodynamically and kinetically stable. More importantly, such high stability is further understood through chemical bonding analysis.
authors.affiliation: Department of Physics & Earth Sciences, Jacobs University Bremen, Campus Ring 1, 28759, Bremen, Germany.
authors.forename: Lei
authors.initials: L
authors.lastname: Liu
authors.affiliation: Departamento de Ciencias Básicas, Fundación Universitaria Luis Amigó, SISCO, Transversal 51A #, 67B 90, Medellín, Colombia.
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische, und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
keywords: boron clusters; chemical bonding; density functional theory calculations; hexagonal hole