CIVILICA We Respect the Science
(ناشر تخصصی کنفرانسهای کشور / شماره مجوز انتشارات از وزارت فرهنگ و ارشاد اسلامی: ۸۹۷۱)

A DFT study on nitric oxide (NO) monitoring via borospherene (B40)

عنوان مقاله: A DFT study on nitric oxide (NO) monitoring via borospherene (B40)
شناسه ملی مقاله: ISPTC18_132
منتشر شده در هجدهمین همایش شیمی فیزیک ایران در سال 1394
مشخصات نویسندگان مقاله:

Z Maniei - Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz, Iran
E Shakerzadeh - Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz, Iran
Z Mahdavifar - Chemistry Department, Faculty of Science, Shahid Chamran University, Ahvaz, Iran

خلاصه مقاله:
In this work the adsorption of NO molecule on the surface of borospherene is investigatedusing DFT calculation for testing its potential capability as nanosensors. It is found that theNO is favorably chemisorbed on the borospherene, with adsorption energy -0.85 eV at M06-2X/6-31+G(d) level together with significant electronic response.

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/552591/