Quantum chemical study of the adsorption of phosgene on Al12N12 nano-cluster

محورهای موضوعی : Journal of Nanoanalysis

Asma Amiri ¹ , Reza Ghiasi ² , Karim Zare ³ , Reza Fazaeli ⁴

1 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
2 - East Tehran branch of Islamic azad university
3 - Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
4 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

تاریخ دریافت : 1400/12/28 تاریخ پذیرش : 1400/12/28 تاریخ انتشار : 1400/09/10

کلید واژه: Al12N12 nanocluster, temperature effect, pressure effect, phosgene thermodynamics parameters,

چکیده مقاله :

This study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined through energy decomposition analysis(EDA). Charge transfer between fragments was illustrated with, electrophilicitybasedcharge transfer (ECT). Thermodynamics parameters of the interactionbetween nanocluster and phosgene gas were calculated. The temperature andpressure effects on the thermodynamic parameters were illustrated.