Calculation of the Electronic Properties and Reactivity of Nanoribbons

It has been demonstrated that matter at low dimensionality exhibits novel properties, which could be used in promising applications. An effort to understand their behavior is being through the application of computational methods providing strategies to study structures, which present greater experimental challenges. It is proven that thin and narrow carbon-based nanostructures, such as, nanoribbons show promising tunable electronic properties, particularly when they are substitutionally functionalized. This chapter is proposed as a guidance to help the readers to apply conceptual density functional theory to calculate helpful intrinsic properties, e. g., energetic, electronic and reactivity of one-dimension nanomaterial’s, such as, carbon nanoribbons. As a case of study, it is discussed the effect of boron atoms on the properties of pristine carbon nanoribbons concerning the main aspect and considerations must take into account in their computational calculations.