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Reactivity Indices for the Coronene Nanocrystals and their Derivatives: Modeling Approach

المصدر: المجلة العلمية لجامعة الملك فيصل - العلوم الأساسية والتطبيقية
الناشر: جامعة الملك فيصل
المؤلف الرئيسي: Almeshal, Abdelkareem (Author)
المجلد/العدد: مج23, ع2
محكمة: نعم
الدولة: السعودية
التاريخ الميلادي: 2022
التاريخ الهجري: 1444
الشهر: ديسمبر
الصفحات: 7 - 11
ISSN: 1658-0311
رقم MD: 1351182
نوع المحتوى: بحوث ومقالات
اللغة: الإنجليزية
قواعد المعلومات: science
مواضيع:
كلمات المؤلف المفتاحية:
Chemical Potential | Coronene Nanocrystals and their Derivatives | Electrophilic | Energy Gap | Hardness | Modeling Approach
رابط المحتوى:
صورة الغلاف QR قانون
حفظ في:
LEADER 02424nam a22002177a 4500
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041 |a eng 
044 |b السعودية 
100 |9 716355  |a Almeshal, Abdelkareem  |e Author 
245 |a Reactivity Indices for the Coronene Nanocrystals and their Derivatives:  |b Modeling Approach 
260 |b جامعة الملك فيصل  |c 2022  |m 1444  |g ديسمبر 
300 |a 7 - 11 
336 |a بحوث ومقالات  |b Article 
520 |b The modeling approach was applied for the study of the reactivity of pristine and the substitution and absorption of doped coronene nanocrystals with nitrogen and boron under different cases. The reactivity indices of doped coronene molecules were investigated by adopting the Density Function Theory (DFT) code under the SIESTA and Hückel method schemes, which were performed using WebMO. We calculated reactivity indices that were placed into an orbital molecular frame. The results showed that the replacement and absorption of the effects of the doped coronene molecule with nitrogen increased the reactivity of the coronene nanocrystals. The pure coronene molecule is the molecule that has the largest energy gap. The hardness value of doped coronene substituted with a nitrogen atom decreases. The magnitude of chemical potential and electrophilicity for doped coronene with a nitrogen molecule has higher values than all compound cases studied. Moreover, the reactivity indices for the para position are low, so the compound will be less stable and highly reactive compared to the other positions. Therefore, substitution and absorption of doped coronene nanocrystals with nitrogen, and also the para position for doping with nitrogen and boron cases, will be a candidate for studying reactivity in the future. 
653 |a علم النانو  |a النمذجة الجزيئية  |a البلورات النانوية 
692 |b Chemical Potential  |b Coronene Nanocrystals and their Derivatives  |b Electrophilic  |b Energy Gap  |b Hardness  |b Modeling Approach 
773 |c 002  |e Scientific Journal of King Faisal University - Basic and Applied Sciences  |f almajalat aleilmiat lijamieat almalik fysl. aleulum al'asasiat waltatbiqia  |l 002  |m مج23, ع2  |o 0184  |s المجلة العلمية لجامعة الملك فيصل - العلوم الأساسية والتطبيقية  |v 023  |x 1658-0311 
856 |u 0184-023-002-002.pdf 
930 |d y  |p y  |q n 
995 |a science 
999 |c 1351182  |d 1351182 

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