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

The effect of Glutamine on conductivity and energetic propertiesin Graphene: A DFT studies

عنوان مقاله: The effect of Glutamine on conductivity and energetic propertiesin Graphene: A DFT studies
شناسه ملی مقاله: JR_IJNC-1-4_004
منتشر شده در شماره ۴ دوره ۱ فصل Winter در سال 1394
مشخصات نویسندگان مقاله:

Roya Ahmadi - Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University,Tehran, Iran
Elaheh Sadat Mirkamali - Young Researchers Club, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran

خلاصه مقاله:
Using the Computational methods, the interaction effect of Glutamine Amino acid onGraphene was investigated. For this purpose, the Density Functional Theory) DFT( in theground state of 6-31G was used, and the interaction effects of Glutamine on Graphene wasinvestigated through attachment to two different base positions. Different parameters such asenergy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMOvalues and related parameters like Electrophilicity scale, chemical hardness, Chemicalpotential, and the maximum amount of electronic charge transferred. The results of thisinvestigation also show that the attachment of Glutamine Amino acid, as an organiccompound, to the chemical structure of Graphene can change these capabilities to a greatextent and also increase the role that this mixture already plays in medical, Pharmaceutical,and electronic industries.

کلمات کلیدی:
DFT, Glutamine, HOMO/LUMO, Electrophilicity

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/792626/