Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI
Several reports have shown that nanomaterials have been found to be effective for gas sensing application and the adsorption of hazardous organochloride. Herein, dispersion corrected density functionals; D3-B3LYP-D3, ωB97XD, M06-2X and PBE0 all at the 6-311G (d) basis set was used to study the inter...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-06-01
|
| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423000749 |