کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5496476 | 1399851 | 2017 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
QPHT-graphene: A new two-dimensional metallic carbon allotrope
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
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چکیده انگلیسی
A new two-dimensional metallic carbon allotrope (QPHT-graphene) composed by quadrangular, pentagonal, hexagonal rings, and large tetradecagonal pores, has been predicted based on the first-principles calculations. The total energy, phonon spectra, and elastic constants calculations as well as MD simulations prove that QPHT-graphene is a metastable carbon phase and can exist at room temperature. The calculations on the mechanical properties show that QPHT-graphene possesses an anisotropic mechanical behavior, and is much softer than graphene. Both GGA-PBE and HSE06 calculations confirm that QPHT-graphene is a metallic carbon allotrope with a much higher electronic density of states of â¼0.15 eV/states per atom at the Fermi level due to the emergence of flat bands. The current prediction further broadens the list of planar metastable carbon allotropes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issue 34, 12 September 2017, Pages 2845-2849
Journal: Physics Letters A - Volume 381, Issue 34, 12 September 2017, Pages 2845-2849
نویسندگان
Xiao Wang, Ju Rong, Yumin Song, Xiaohua Yu, Zhaolin Zhan, Jiushuai Deng,