کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4764556 1362323 2017 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Full paper/MémoireElectronic structure of GaN nanotubes
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Full paper/MémoireElectronic structure of GaN nanotubes
چکیده انگلیسی

Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the nanotubes. Geometry optimization is performed at the PM7 semiempirical level, and subsequent single-point energy calculations are carried out via Hartree-Fock and B3LYP methods, using the 6-311G basis set. Semiempirical and ab initio methods are used to obtain strain energy, charge distribution, dipole moment, |HOMO-LUMO| gap energy, density of states and orbital contribution. The gap energy of the armchair structure is 3.82 eV, whereas that of the zigzag structure is 3.92 eV, in agreement with experimental data.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 20, Issue 2, February 2017, Pages 190-196
نویسندگان
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