کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8160293 | 1525104 | 2018 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional insights of iodine interaction with graphene and its nanoribbon with zigzag edges
ترجمه فارسی عنوان
دیدگاه های عملکردی تراکم تعامل ید با گرافن و نانوروبون آن با لبه های زنجاقی
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کلمات کلیدی
گرافن، نانوریبون، انرژی اتصال، سطح فرمی، ساختار باند،
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
چکیده انگلیسی
Graphene, being perfect 2-D structure, exhibits electronic properties which are sensitive to the presence of any impurtiy/adsorbed adatom. In the present work, interaction of I atoms has been investigated with graphene and zigzag graphene nanoribbon (ZGNR) by considering it, as a passivating element as well as an adsorbed adatom. Three different possible combinations of I passivation have been explored which include: one edge I and other edge H passivation (H-ZGNR-I), both edges passivation I (I-ZGNR-I) and one edge I passivation while other edge is passivated by H in sp3 manner (H2-ZGNR-I). Similarly, three adsorption sites namely top (T), bridge (B) and hole (H) have been considered at ZGNR as well as on planar graphene sheet. It is revealed that passivation of I on ZGNR is energetically favorable and settled in antiferromagnetic (AFM) ground state. Further, it is observed that H-ZGNR-I is the most stable configuration after pristine (H-ZGNR-H) followed by H2-ZGNR-I and I-ZGNR-I configurations. Our observations show that except I-ZGNR-I, all the structures exhibit magnetic stabilization well above the thermal excitations at room temperature which ensures their applicability for practical applications. Moreover, I adsorption always prefers T site on ZGNR/graphene sheet. Analysis of I migration on 2-D graphene indicates that diffusion barrier is always less than the thermal excitation energy (â¼26â¯meV) and the diffusion time varies from â¼1.5 ps to â¼2.2â¯ps. Present findings suggest for stronger binding of I atoms with ZGNR whereas the same with graphene is comparatively weak and exhibits spontaneous migration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 545, 15 September 2018, Pages 268-274
Journal: Physica B: Condensed Matter - Volume 545, 15 September 2018, Pages 268-274
نویسندگان
Neeraj K. Jaiswal, Chandrabhan Patel,