کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5421897 1507896 2015 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Curvature effect of vacancies in single-walled carbon nanotubes
ترجمه فارسی عنوان
اثر انحنای جای خالی در نانولوله های کربنی تک محور
کلمات کلیدی
نظریه انحنای جهت، انحنای نقص، جای خالی اتمی، انرژی تشکیل واحدی، تئوری کاربردی تراکم،
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
Defect curvature was developed based on our previous proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify reactivities of mono- and di-vacancies in single-walled carbon nanotubes. Calculated results at B3LYP/6-31G* level showed that, regardless of mono- and di-vacancies, vacancy formation energies Ef decreased with increasing defect curvature KV1 (for mono-vacancies) or KV2 (for di-vacancies). Each defect model of mono-vacancies had two types of structural products. However, each defect model of di-vacancies was only corresponding to one structural product. In mono- or di-vacancies, large included angles between new formed C-C bonds (for mono-vacancies) or the linked C-C bonds of the 5-ring and 8-ring (for di-vacancies) and the tubular axis were corresponding to short C-C bonds and small Ef. These product structures for di-vacancies were related to the magnitude of KV2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 633, March 2015, Pages 29-37
نویسندگان
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