DFT on Nanomaterials

Density functional theory (DFT) has become an indispensable computational tool for understanding and predicting the physicochemical properties of nanomaterials at the atomic and molecular levels. This chapter presents a comprehensive overview of the application of DFT in the study of nanomaterials, highlighting its role in elucidating electronic structure, surface reactivity, optical behavior, and adsorption mechanisms. Emphasis is placed on how DFT enables the rational design and optimization of nanomaterials for applications in sensing, catalysis, energy storage, and biomedicine. The chapter discusses the influence of size, shape, surface functionalization, and defect states on nanomaterial properties, with representative case studies illustrating structure–property relationships. In addition, current challenges, limitations, and emerging trends in DFT-based nanomaterials research are critically examined. By bridging theoretical modeling with experimental observations, this chapter demonstrates how DFT contributes to accelerating nanomaterial development and guiding next-generation nanotechnology innovations.