In this article, we will look at how ab initio calculations, especially density functional theory (DFT) calculations, include electron correlation effects. Influence of electron correlation on geometrical and electronic structures of materials will be discussed by using a simple molecule. Also we will briefly summarize key parameters affecting the reliability of computations. Based on these computational backgrounds, DFT studies on chemical functionalization of nanotubes will be introduced. The functionalization, on which we will focus, can be distinguished by whether it can form covalent bonds or not, as well as whether functional groups interact with an inner or outer surface of nanotubes. Then, we will look at the recent development of a novel DFT functional, which can accurately model dispersion force operating between a host nanotube and a guest molecule. Finally, we will show the importance of recent computational chemistry in researches dealing in surface science.
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