نتایج جستجو برای: zigzag nanotubes
تعداد نتایج: 32644 فیلتر نتایج به سال:
This paper presents a molecular dynamics (MD) study on the thermally induced buckling of pre-compressed carbon nanotubes (CNTs) using AIREBO interatomic potential. CNTs are compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. In order to evaluate the chirality effects, armchair and zigzag CNTs are investigated. The results demonstrate that...
We report total-energy electronic-structure calculations that provide energetics and electronic structures of double-walled carbon nanotubes consisting of semiconducting (n,0) nanotubes. We find that optimum spacing between the walls of the nanotubes is slightly larger than the interlayer spacing of the graphite. We also find that the electronic structures of the double-walled nanotubes with th...
Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid flexible models. Using one model, TIP4P/2005, two models, SPC/Fw SPC/FH, we found that number hydrogen bonds forms depends on structure nanotube, directly affecting water. The simulation results reveal that, due to hydrophobic nature degrees freedom imposed by force fields, molecules tend avoid surface...
The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been investigated. Following homogeneous nucleation, nanoparticles attach directly to nonfunctionalized single-walled and multi-walled carbon nanotubes during nanoparticle synthesis as a function of ligand nature and the nanoparticle work functi...
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