Study on the surface interaction of Furan with X₁₂Y₁₂ (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Abstract

Chemisorption of Furan on the surfaces of four different semiconductors (Al12N12, Al12P12, B12N12, and B12P12) has been investigated, and the results have been compared using density functional theory in terms of energetic, geometric, and electronic property. Two functionals, dispersion corrected (wB97XD) and non‐corrected (B3LYP), have been used for calculation of binding energy. The results show that chemisorption of Furan on these semiconductors is in the order of Al12N12 (−98.4 kJ mol−1) > Al12P12 (−77.5 kJ mol−1) > B12N12 (−46.6 kJ mol−1) > B12P12 (−18.3 kJ mol−1), while the order of change in the HOMO–LUMO gap of semiconductors upon adsorption of Furan is found as B12N12 > B12P12 > Al12P12 > Al12N12, which implies to the higher changes in the electronic structure of B‐containing clusters (B12N12 and B12P12) compared to Al‐containing clusters (Al12N12 and Al12P12). The NBO charge analyses reveal maximum and minimum charge transfer upon adsorption of Furan on B12N12 and B12P12, respectively. Based on the results, it was found that Al12N12 and B12N12 as the most appropriate adsorbent and the most sensitive sensor for Furan, respectively.

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

“…The maximum bandgap is observed for pure BN nanocage and the minimum is for Ti-decorated AlN. The band-gap values of pristine nanocages in this existing study are analogous to previous findings [ 65 , 66 ]. In DFT calculations, FMOs are acquainted as Khon-Sham orbitals, and according to Koopman's theorem, HOMO energy ( ) is linked with ionization potential (I), whilst LUMO energy ( ) is with electron affinity (A) [ 35 ].…”

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

“…E g values of the Al 12 N 12 and Al 12 P 12 nanoclusters are close to the reported results by Silaghi–Dumitrescu and Niu 12,45 . A comparison of the calculated energy band gaps indicates more semiconducting behavior of the Al 12 N 12 and Al 12 P 12 nanoclusters 48–51 . Therefore, the characteristic semiconducting behavior of Al 12 N 12 and Al 12 P 12 fullerene‐likes makes them appropriate candidates to their specific applications in nanoscale devices.…”

Novel orthorhombic silicane nanosheet as a sensing material for acrolein and propanol—a first-principles investigation

“…To achieve the interaction strength of acrolein and propanol on Ortho-SiNS, we determined the adsorption energy of the aforementioned highly stable complex structures. With the below equation, we can ascertain the adsorption energy of Ortho-SiNS upon the adsorption of target molecules [49][50][51][52][53].…”