DNA-CNT interaction from density functional theory

Document Type

Conference Proceeding

Publication Date



DNA-coated carbon nanotubes (CNT) represent a hybrid system which unites the biological regime and the nanomaterials world. They possess features which make them attractive for a broad range of applications, e.g., as an efficient method to separate CNTs according to their electronic properties [1], as highly specific nanosensors [2], or as an in vivo optical detector for ions [3]. It is therefore certainly worthwhile to obtain a detailed understanding of the binding between the bases in DNA and the surface of CNTs, preferably from ab initio. To this end, we are carrying out a systematic study of the interaction between single-stranded DNA and single-walled CNTs (SWCNTs) using density functional theory. More specifically, we are interested in assessing the subtle differences in the interaction of the four DNA bases, and how important the underlying structure of the CNT is for the equilibrium geometry of the bases on the outer tube surface. We will present results from our investigations for the interaction of adenine, cytosine, guanine and thymine with SWCNTs of varying tube diameter and chirality.

Publication Title

7th International Conference on The Science Application of Nanotubes