Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters

• Published in: Theoretical chemistry accounts 2023-11, Vol.142 (11), Article 113
• Main Authors: Li, Zhi, Li, Jia-cong, Yin, Jia-hui, Yang, Shu-qi, Zhao, Zhen
• Format: Article
• Language: English
• Subjects: Atomic/Molecular Structure and Spectra; Boron nitride; Chemistry; Chemistry and Materials Science; Clusters; Electronic properties; First principles; Fragments; Inorganic Chemistry; Molecular orbitals; Nitrogen dioxide; Organic Chemistry; Physical Chemistry; Theoretical and Computational Chemistry
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-023-03058-w

The boron nitrides as the excellent sensors are used to detect certain harmful gases. The diameter of the boron nitrides is an important structural parameter to adjust the adsorption capacity. The structures, stabilities and electronic attributes of the NO 2 B m N m and NO 2 @B m N m ( m  = 48, 72 and 96) clusters have been investigated via first-principles. The bond angle ∠O–N–O = 134° of free NO 2 molecules becomes slightly narrow (129.171°, 128.911° and 128.593°; 124.050°, 123.578° and 124.237°) of the NO 2 B m N m and NO 2 @B m N m clusters. The NO 2 molecules prefer to embed in larger diameter B m N m ( m  = 72 and 96) clusters by the calculated binding energies per atom and HOMO–LUMO gaps. The charge amounts of the O 2 fragments of the NO 2 B m N m clusters are almost the same while those of O 2 fragments of the NO 2 @B m N m clusters obviously reduce. The internal charges of the O atoms of the NO 2 B m N m and NO 2 @B m N m ( m  = 48, 72 and 96) clusters transfer from the s to d orbitals.