Utilizzo della Teoria Funzionale della Densità (DFT) per la Caratterizzazione di Materiali Innovativi Bidimensionali .​

In an experiment, iron bromide sheets are formed on the (111) surface of a gold substrate, the exact crystal structure and reason for this formation were unclear despite using the STM technique. In this study, the properties of the two-dimensional Iron(ll) Bromide are investigated using the Density functional theory. The final objective of the research is to find the most stable crystal structure under vacuum and coated on the gold substrate. This study aims to find the most stable structure of the compound theoretically, along with its electronic structure, for catalytic applications and STM images. The computations are done using the DFT method implemented by version 5.4.1 of VASP software. The crystal lattice is relaxed using PBE functional, which has good accuracy and relatively low computation cost, and the density of states is calculated using HSE06 hybrid functional and LDA+U functional, which have more accuracy. The results show that the Trigonal structure is the most stable structure both in the vacuum and on the surface of the gold. Additionally, the density of states indicates the semiconductive nature of the 2D iron bromide. ​