Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Abstract

Zigzag (5, 0) BeO nanotube (BeONT) has been examined in detail towards adsorption properties of adenine nucleobase on its surface via D2-DFT calculation method in the gas and water phases. A detailed surface study reveals that there are four orientations for nucleobase adsorption that none of the vibrational spectrums demonstrated imaginary frequency, recognizing that all of the relaxed structures are at the minimum of energy. The minimum and maximum adsorption energies are both in chemisorption regime with calculated values of -140 (-118 BSSE corrected) and -191 (-168 BSSE corrected) in the gas phase, and -181 and -310 kJ/mol in the water phase, using meta-hybrid functional (square B97XD) and 6-31G** basis set. For all positions, BeONT showed p-type semiconducting property because of receiving electronic charge from adenine molecule. Our findings suggest that BeONT could be used as a possible strong carrier for adenine molecule in practical applications.