Carbon-Related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing

• Published in: Journal of physical chemistry. C Vol. 123; no. 37; pp. 23195 - 23204
• Main Authors: Ipaves, Bruno, Justo, João F, Assali, Lucy V. C
• Format: Journal Article
• Language: English
• Published: American Chemical Society 19-09-2019
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.9b05446

Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their potential use as nanoscale two-dimensional building blocks for self-assembly of macroscopic structures. We initially considered graphene monolayers functionalized with nitrogen and boron, but none of them was dynamically stable in terms of the respective layer phonon spectra. Then, we considered the functionalized graphene-like bilayers (labeled as NCCN, NCNC, BCCB, and NCCB), analyzing their stability, electronic and mechanical properties, and chemical reactivity. We found that although the NCCN, NCNC, and NCCB bilayers were stable, the BCCB one was not. Additionally, the NCCN and NCCB bilayers were explored as potential two-dimensional building blocks for nanostructure self-assembly, which could form stable bulk structures. Particularly, the NCCB bilayer seemed to be the best choice as a building block because the resulting three-dimensional crystals, formed by stacking NCCB bilayers, were energetically stable.