کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591705 1507012 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen storage capacity of Be@C115 system
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hydrogen storage capacity of Be@C115 system
چکیده انگلیسی
Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH2)@C115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 723, Issues 1–3, 20 May 2005, Pages 105-110
نویسندگان
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