1. Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters.
- Author
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Li, Zhi, Li, Jia-cong, Yin, Jia-hui, Yang, Shu-qi, and Zhao, Zhen
- Subjects
BORON nitride ,NITROGEN dioxide ,BOND angles ,BINDING energy ,ADSORPTION capacity ,DIAMETER - Abstract
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 Bm Nm and NO2 @Bm Nm (m = 48, 72 and 96) clusters have been investigated via first-principles. The bond angle ∠O–N–O = 134° of free NO2 molecules becomes slightly narrow (129.171°, 128.911° and 128.593°; 124.050°, 123.578° and 124.237°) of the NO2 Bm Nm and NO2 @Bm Nm clusters. The NO2 molecules prefer to embed in larger diameter Bm Nm (m = 72 and 96) clusters by the calculated binding energies per atom and HOMO–LUMO gaps. The charge amounts of the O2 fragments of the NO2 Bm Nm clusters are almost the same while those of O2 fragments of the NO2 @Bm Nm clusters obviously reduce. The internal charges of the O atoms of the NO2 Bm Nm and NO2 @Bm Nm (m = 48, 72 and 96) clusters transfer from the s to d orbitals. [ABSTRACT FROM AUTHOR]- Published
- 2023
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