کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1329609 1500095 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal orbital study on the double walls made of nanotubes encapsulated inside zigzag carbon nanotubes
ترجمه فارسی عنوان
مطالعه کریستال مدار در دیواره های دوتایی ساخته شده از نانولوله ها در داخل نانولوله های کربنی زنجان
کلمات کلیدی
پایداری ساختاری، خواص الکترونیکی، محاسبات مدار کریستال خودمسنجی، نانولوله های دو جداره
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
چکیده انگلیسی


• The structure and electronic properties of the 1D n-gon SiO2@(m,0)s are studied using SCF-CO method.
• The encapsulation of 1D n-gon SiO2 tubes inside zigzag carbon nanotubes can be energetically favorable.
• The 1D n-gon SiO2@(m,0)s are all semiconductors.
• The mobility of charge carriers and Young’s moduli are calculated.

The structure stabilities and electronic properties are investigated by using ab initio self-consistent-field crystal orbital method based on density functional theory for the one-dimensional (1D) double-wall nanotubes made of n-gon SiO2 nanotubes encapsulated inside zigzag carbon nanotubes. It is found that formation of the combined systems is energetically favorable when the distance between the two constituents is around the Van der Waals scope. The obtained band structures show that all the combined systems are semiconductors with nonzero energy gaps. The frontier energy bands (the highest occupied band and the lowest unoccupied band) of double-wall nanotubes are mainly derived from the corresponding carbon nanotubes. The mobilities of charge carriers are calculated to be within the range of 102–104 cm2 V−1 s−1 for the hybrid double-wall nanotubes. Young’s moduli are also calculated for the combined systems. For the comparison, geometrical and electronic properties of n-gon SiO2 nanotubes are also calculated and discussed.

Structures and band structures of the optimum 1D Double walls nanotubes. The optimized structures are 3-gon SiO2@(15,0), 5-gon SiO2@(17,0), 6-gon SiO2@(18,0) and 7-gon SiO2@(19,0).Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 221, January 2015, Pages 102–108
نویسندگان
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