Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses

• Published in: Structural chemistry Vol. 33; no. 2; pp. 363 - 378
• Main Authors: Doust Mohammadi, Mohsen, Abdullah, Hewa Y.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2022; Springer Nature B.V
• Subjects: Acrolein; Adsorption; Buckminsterfullerene; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Density functional theory; Energy gap; Fullerenes; Germanium; Molecular orbitals; Nanomaterials; Nanosensors; Original Research; Physical Chemistry; Quantum mechanics; Quantum theory; Theoretical and Computational Chemistry; Acrolein; Wave function analysis; C; Boron nitride; H; Density functional theory; O
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-021-01847-2

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between acrolein (C 3 H 4 O) and fullerene nanocages, C 60 , in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C 59 Si and C 59 Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C 60 : 5.996, C 59 Si: 5.309, and C 59 Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when a gas molecule interacted with doped C 60 , and this capability could be used to design nanosensors to detect acrolein gas.