Regular Article

The interaction of guanine nucleobase with B₄₀ borospherene

¹ College of Life Science, Sichuan Agricultural University, Ya’an 625014, P.R. China
² College of Science, Sichuan Agricultural University, Ya’an 625014, P.R. China
³ Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, P.R. China
⁴ State Key Laboratory of Surface Physics and Chemistry, Mianyang, Sichuan 621907, P.R. China

^a e-mail: sunxy@sicau.edu.cn

Received: 20 July 2018
Received in final form: 24 October 2018
Published online: 7 May 2019

Abstract

The adsorption of guanine nucleobase on borospherene (B₄₀) is investigated with density functional theory (DFT). We obtained that guanine is adsorbed on the surface of B₄₀ cluster in five different stable configurations. The considerable adsorption energies (−1.023 ~ −1.586 eV) and charge transfers (0.292 ~ 0.345|e|) indicate that the guanine can be adsorbed on the surface of B₄₀ in chemisorption state. The direct orbital overlaps between B₄₀ and guanine account for the chemisorption. Depending on the significant variation of electrical conductivity, it is discovered that B₄₀ cluster is feasible as a promising sensor for guanine nucleobase.