chapter  17

Ab Initio Simulations of Carboxylated Nanomaterials

WithVivian Machado de Menezes, Ivi Valentini Lara

Currently, graphene, carbon nanotubes (CNTs) and phosphorene have gained prominence as potential candidates for nanoscale use, especially in electronic devices (Kauffman and Star 2010, Yáñez-Sedeño et al., 2010, Liu et al., 2015) due to their favorable electronic, chemical and transport characteristics, in addition to its high chemical stability (Saito et al. 1998, Tans et al. 1997, Sun et al. 2011, Carvalho et al. 2016, Liu et al. 2014). Because of these interesting properties, these nanomaterials arouse the interest of the scientific community for a variety of applications in several but these applications often require control or some changes in the properties of pristine nanostructures.