عنوان البحث(Papers / Research Title)
Ab initio study of the electronic structure of hydrogenated (3,3) and (4,4) singlewall carbon nanotubes
الناشر \ المحرر \ الكاتب (Author / Editor / Publisher)
حمد رحمن جبر البركاوي
Citation Information
حمد,رحمن,جبر,البركاوي ,Ab initio study of the electronic structure of hydrogenated (3,3) and (4,4) singlewall carbon nanotubes , Time 27/12/2016 08:12:11 : كلية التربية للعلوم الصرفة
وصف الابستركت (Abstract)
We have studied the electronic structures of pristine and hydrogenated armchair (3,3) and (4,4) SWCNTs using (DFT/B3LYP) with 6-31 basis set.
الوصف الكامل (Full Abstract)
We have studied the electronic structures of pristine and hydrogenated armchair (3,3)
and (4,4) SWCNTs using (DFT/B3LYP) with 6-31 basis set. The obtained results show
that the energy gap of hydrogenated SWCNTs is larger than those of pristine. Also,
ionization potential and electron affinity of hydrogenated CNTs less than that for the
pristine tube. Furthermore, The Fermi energy of hydrogenated CNTs smaller than
pristine nanotube. The addition of hydrogen causes the distribution of charge along the
length of the nanotube. Finally, the addition of hydrogen causes an increase in the
highest number of DOS in the conduction and valence bands
تحميل الملف المرفق Download Attached File
|
|