Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study

سال انتشار: 1398
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 474

نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

IICC21_019

تاریخ نمایه سازی: 5 آذر 1398

چکیده مقاله:

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of −63.61 and −157.37 kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of studied complexes has been reported. In general, adsorption of H2C=N–C6H4–R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N–C6H5 moieties. The evaluation of thermodynamic parameters for adsorption indicates that formation of studied complexes through an exothermic reaction and spontaneous process at room temperature is feasible. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases. Functionalization of nano structures will different molecular moeities have been reported recently [1-5].

نویسندگان

Rezvan Rahimi

Department of Chemistry, Faculty of Sciences, Arak University, Arak, Iran

Mohammad Solimannejad

Institute of Nanosciences and Nanotechnology, Arak University, Arak, Iran