DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses

Density functional theory was used in the present study to compare the sensitivity and reactivity of pristine and doped fullerene C70 variants (including Al and Si) to the acrolein (AC) molecule. It was determined that the Ohead of AC is responsible for its physisorption onto the C70. The adsorption's energy was close to -3.11 kcal/mol. During adsorption, the associated cluster's electrical conductivity remained nearly unaltered. Al and Si atoms that replace C atoms in fullerene increase their activity. Si had an estimated adsorption energy of -28.23 kcal/ mol, whereas Al was expected to have a value of -48.95 kcal/mol. The LUMO-HOMO energy gap appears to impact the AC molecule significantly. The stability of LUMOs in Si-doped fullerene was dramatically reduced by AC adsorption, whereas its electrical conductivity was increased. Simultaneously, electrical signals linked to the existence of AC in the environment were created. The outcomes demonstrated the high reliability of Si-doped fullerene as a AC electronic sensor. Al-doped fullerene is an CYRILLIC CAPITAL LETTER EF-type candidate to be utilized as a AC sensor due to the significant effects of the AC on its Fermi level and functions. The stable site of the AC/Al-fullerene complex showed a maximum peak at 784 nm, following the results of the time-dependent density functional theory (TD-DFT).

Automated summary

Density functional theory was used to compare the sensitivity and reactivity of pristine and doped fullerene C70 variants to acrolein (AC) molecule. It was found that the Ohead of AC is responsible for its physisorption onto C70. The adsorption energy was approximately -3.11 kcal/mol. Si-doped fullerene displayed reduced LUMO stability and increased electrical conductivity upon AC adsorption, making it a reliable AC electronic sensor.