A density functional theory study on the interaction of toluene with transition metal decorated carbon nanotubes: a promising platform for early detection of lung cancer from human breath.

In this study, single-wall carbon nanotubes (SWCNTs) decorated by platinum-group transition metals (Pt, Pd, Rh, or Ru) were introduced as promising nanosensors for the detection of toluene, an important biomarker in the exhaled breath of the lung cancer patients. First-principle calculations based on density functional theory (DFT) was employed to scrutinize the impact of an individual toluene gas molecule on the structural, electronic, and magnetic properties of pristine and metal decorated SWCNTs. It was discovered that toluene is physisorbed on the pristine SWCNT through the interaction of the π orbitals of the carbon atoms in the toluene and the nanotube. Decoration of the SWCNT with metal atoms enhanced the adsorption energies significantly by means of strong overlapping between d orbital of the metal atoms and p orbital of C atoms in the benzene ring of toluene. Investigations showed that toluene is strongly chemisorbed on Rh- and Ru-SWCNT systems via strong covalent bonds with the superior response (-96.98% and -99.98%, respectively), and moderately chemisorbed on Pt-SWCNTs (-27.3%) and Pd-SWCNTs (61.60%). Our findings propose metal decorated SWCNT molecular sensors are attractive candidates for the detection of toluene and other lung cancer biomarkers in the exhaled breath of the lung cancer patients.