Квантовохімічний кластерний підхід при дослідженні адсорбції деяких нітросполук на поверхні грані {100} α-кварцу

• Date: 2012
• Main Authors: Tsendra, O., Gorb, L., Lobanov, V. V., Leszczynski, J.
• Format: Article
• Language: English
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2012
• Online Access: https://surfacezbir.com.ua/index.php/surface/article/view/467
• Journal Title: Surface

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...