2016/09/26 by Tommaso Cavallucci, Cavallucci, Tommaso, Khatuna Kakhiani +5
Computer Science · Engineering · Materials Science · Physics and Astronomy · #Artificial intelligence #Carbon fibers #Composite material #Composite number #Computer science #Electronics #Engineering #FOS: Physical sciences #Graphene #Graphene research and applications #Materials science #Mechanical engineering #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Morphing #Nanotechnology #Parallel Computing and Optimization Techniques #Semiconductor materials and devices #Surface modification #cond-mat.mes-hall
paper · pdf · doi:10.48550/arxiv.1609.07871
24 pages, 4 figures, 3 tables Review paper, follow up of Graphita conference 2015 (Bologna)
arxiv created 2016/09/26 · openalex publication_date 2016/09/26 · arxiv updated 2016/09/27 · openalex created_date 2022/10/04 · openalex updated_date 2026/08/04
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications require its functionalization, e.g. with substitution of carbon atoms or adhesion of chemical species, creation of defects, modification of structure of morphology, to open electronic band gap to use it in electronics, or to create 3D frameworks for volumetric applications. Understanding the morphology-properties relationship is the first step to efficiently functionalize graphene. Therefore a great theoretical effort has been recently devoted to model graphene in different conditions and with different approaches involving different level of accuracy and resolution. Here we review the modeling approaches to graphene systems, with a special focus on atomistic level methods, but extending our analysis onto coarser scales. We illustrate the methods by means of applications with possible potential impact.