Affinity of MoP (001) and MoP (010) Surfaces toward Nucleobases: A DFT Outlook

Abstract

The work presents density functional study of the adsorption of nucleobases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the MoP (001) and (010) surfaces. The results indicate that nucleobases (i.e., G, A, C, T, and U) chemisorb onto the metallic MoP (001) and (010) surfaces with high binding energies. The oxygen-mediated interactions lead to cytosine being strongly chemisorbed on both surfaces. The variation in the structural and electronic properties after the nucleobase adsorption has been assessed in terms of charge transfer, charge density difference, energy band structures, quantum conductance, current–voltage curves, and total density of states plots. While the surfaces retain their metallic character, there is a decrease in quantum conductance as the number of energy bands crossing the Fermi level decreases following nucleobase adsorption. Both pristine and chemisorbed surfaces display ohmic-like conduction in the current–voltage curves; the MoP (010) surface exhibits considerably higher sensitivity for adenine. The findings divulge the promising potential of the MoP (001) and (010) surfaces as biochemical adsorbents for DNA/RNA nucleobases.