Propriedades estruturais, eletrônicas e magnéticas de uma monocamada de bifenileno depositada sobre superfícies metálicas

Abstract

Since the isolation of graphene in 2004, the study of two-dimensional materials (2D) has attracted great interest from the scientific community, because of which several other 2D materials have been synthesized or theoretically predicted, such as the nilene, for example, an allotrope of graphene that unlike graphene, a semimetal, acts as a conductive material. Biphenylene is made up of rings squares, hexagons, and octagons, their unique structure confers properties that can be explored for practical applications in materials science. In this computational simulations will be used to investigate the properties and structural and electronic effects of a biphenylene monolayer on the surface of the Cu3Au(100). First-principles calculations were made based on the Density Functional Theory. First, it was calculated and analyzed the biphenylene and Cu3Au structures, then the deposition of biphenylene and Cu3Au(100) was investigated. This study was based on the structure of Cu3Au(100), where the equilibrium geometry was analyzed of the system, by calculating the connection energy at different control positions. position of biphenylene on Cu3Au(100). For the most stable settings it was an analysis of the charge transfer between biphenylene and Cu3Au(100), and of its electronic structure.