کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1812978 | 1025628 | 2009 | 5 صفحه PDF | دانلود رایگان |
By using a linear scaling self-consistent charge, density functional tight-binding (SCC-DFTB) method and an ab intio Dmol3 calculation, the energy and Young's modulus as a function of tube length for (10, 0) single-walled carbon nanotubes (SWCNTs) are investigated. It was found that with increasing the length of SWCNTs the Young's modulus increases rapidly, then, there is a slow increase, which ultimately approaches a constant value after the length is increased to ~20 nm, whereas a reversed variation tendency was found for the average energy of atoms in SWCNTs with a change of the tube length. We found that the characters of the length-dependent energy and Young's modulus stem from the changed Py-DOS of atoms in the ending region of the tube. Here one simple formula is proposed for quantitatively explaining the length-dependent energy and modulus.
Journal: Physica B: Condensed Matter - Volume 404, Issue 21, 15 November 2009, Pages 3930–3934