Understanding of the behavior of Al8P8 double-nanoring for detecting alkenes and alkynes: a DFT insight

Abstract

This study investigated the adsorption of alkenes (ethylene, propene, 1-butene, cis-2-butene and trans-2-butene) and alkynes (acetylene, propyne, 1-butyne, and 2-butyne) on Al₈P₈ double-nanoring at LC-ωPBE/6-311G(d,p) level of theory. Corrected adoption energy values between the two fragments were evaluated. Adsorption influence on the molecular orbital results was provided and compared with free double-nanoring. Charge displacement curves (CDC) of the studied systems were provided for the characterization of the sections wherever electron density is enhanced and reduced after the interaction has occurred. Recovery time, sensor response, and selectivity coefficient of the adsorption process were evaluated. Computed electrophilicity-based charge transfer (ECT) values illustrated charge flows between the two fragments. Interaction between the two fragments was exemplified by QTAIM analysis.