ab initio study of chirality effects onphonon spectra, mechanical and thermal properties of nearly samediameter single wall carbon nanotubes
نویسندگان
چکیده
in this paper, we have used density functional perturbation theory (dfpt) and pseudo-potential method to calculate the phonon spectrum, phonon density of states (dos), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag single wall carbon nanotubes (swcnts). our calculations show that young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1tpa. we have also shown that the value of compressive young’s modulus for (5,5) nanotube isgreater thanthat for (9,0) nanotube while thevalue of tensile young’s modulus for (9,0) nanotubeisgreater than that for(5,5) nanotube. the result of our calculations shows that thespecific heat capacity of (5,5) and (9,0) nanotubes coincides, therefore we may conclude that thespecific heat capacity of nanotubes is independent of their chirality. furthermore we have found that the atoms in the armchair nanotubes are positioned as close as possible in the direction of the nanotube axis, therefore they could have more resistant against compressive pressure
منابع مشابه
Ab Initio Study of Chirality Effects Onphonon Spectra, Mechanical and Thermal Properties of Nearly Samediameter Single Wall Carbon Nanotubes
In this paper, we have used density functional perturbation theory (DFPT) and Pseudo-potential method to calculate the phonon spectrum, phonon density of states (DOS), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag Single Wall Carbon Nanotubes (SWCNTs). Our calculations show that Young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1TPa. We have also ...
متن کاملAb initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
In this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled BN, AlN and GaN nanotubes.The electron-electron interactions were expressed within the local density approximation (LDA). Wehave also obtained the Phonon dispersion and elastic constants of these nanotubes using the densityf...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولDiameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio
The effects of temperature, tube length, defects, and surface functionalization on the thermal conductivity (κ) of single-walled carbon nanotubes (SWCNTs) were well documented in literature. However, diameter dependence of thermal conductivity of SWCNTs received less attentions. So far, diverse trends of the diameter dependence have been discussed by different methods and all the previous resul...
متن کاملCatalytic Growth of Single-Wall Carbon Nanotubes: An Ab Initio Study
We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an “armchair” edge to be energetically favored over “zigzag” nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge of the nanotube, where they catalyze the continuing assembly of hexagons from carb...
متن کاملab initio study of the structural, mechanical and thermal properties of (b, al and ga)-n nanotubes (4,0)
in this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled bn, aln and gan nanotubes.the electron-electron interactions were expressed within the local density approximation (lda). wehave also obtained the phonon dispersion and elastic constants of these nanotubes using the densityf...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
international journal of nanoscience and nanotechnologyناشر: iranian nano society
ISSN 1735-7004
دوره 10
شماره 3 2014
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023