Investigation, using DFT, of adsorption of biomarker volatiles by fullerene and hetero-fullerene and possibility of biosensing of liver cirrhosis

Abstract

In this investigation, density Functional Theory (DFT) calculations were used to explore the interactions of 2-pentanone, limonene, and methanol molecules, considering as a biomarker volatile for liver cirrhosis, with virgin C60 and heterofullereneM−C59M=BSiAl. The Geometric and electronic parameters such as adsorption configuration, adsorption energy, border molecular orbitals, and charge density difference are performed to explore the nature of these intermolecular interactions. The results show that after doping, the absorption spectrum of undoped material (C60) were affected and the interactions at the HOMO–LUMO energy gap were altered depending on the introduced atom, B,SiandAl. Examination of the response and the recovery time of the heterofullereneM−C59whereM=B,SiandAl, materials suggest that, these materials can be exploited as biosensor for liver cirrhosis.