A quantum chemical cluster approach to study adsorption of some nitro compounds on the {100} α-quartz surface

• Date: 2012
• Main Authors: Tsendra, O., Gorb, L., Lobanov, V., Leszczynski, J.
• Language: English
• Published: 2012
• Subjects: Теория химического строения и реакционной способности поверхности
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/147866
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: A quantum chemical cluster approach to study adsorption of some nitro compounds on the {100} α-quartz surface / O. Tsendra, L. Gorb, V. Lobanov, J. Leszczynski // Поверхность. — 2012. — Вип. 4 (19). — С. 7-18. — Бібліогр.: 37 назв. — англ.

This quantum chemical research, carried out using the density functional theory M06-2x DFT method with the 6‑31G(d,p) basis set and the three-layer ONIOM method (Gaussian09 program package), shows that alpha-quartz can moderately adsorb some nitrogen compounds, specifically, 2,4,6-trinitrotoluene (T...