Determination of DNA-Base Orientation on Carbon Nanotubes through Directional Optical Absorbance

Abstract

We develop an approach for determining the orientation of DNA bases attached to carbon nanotubes (CNTs), by combining ab initio time-dependent density functional theory and optical spectroscopy measurements. The structures we find are in good agreement with the geometry of nucleosides on a (10,0) CNT obtained from molecular simulations using empirical force fields. The results shed light into the complex interactions of the DNA-CNT system, a candidate for ultrafast DNA sequencing through electronic probes.