کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5496364 1399845 2017 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Chemisorption of hydrogen atoms and hydroxyl groups on stretched graphene: A coupled QM/QM study
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
Chemisorption of hydrogen atoms and hydroxyl groups on stretched graphene: A coupled QM/QM study
چکیده انگلیسی
Using the density functional theory coupled with the nonorthogonal tight-binding model, we analyze the chemisorption of hydrogen atoms and hydroxyl groups on the unstrained and stretched graphene sheets. Drawback of finite cluster model of graphene for the chemisorption energy calculation in comparison with the QM/QM approach applied is discussed. It is shown that the chemisorption energy for the hydroxyl group is sufficiently lower than for hydrogen at stretching up to 7.5%. The simultaneous paired chemisorption of hydrogen and hydroxyl groups on the same hexagon has also been examined. Adsorption of two radicals in ortho and para positions is found to be more energetically favorable than those in meta position at any stretching considered. In addition the energy difference between adsorbent pairs in ortho and para positions decreases as the stretching rises. It could be concluded that the graphene stretching leads to the loss of preferred mutual arrangement of two radicals on its surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issue 33, 5 September 2017, Pages 2686-2690
نویسندگان
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