相关论文: Work Function of Single-wall Silicon Carbide Nanot…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Single wall carbon nanotubes (SWCNT) exhibit remarkable optical and electrical properties making them one of the most promising materials for next generation electronic and optoelectronic devices. Their electronic properties strongly depend…
The field screening effect on the electronic and field-emission properties of zigzag graphene nanoribbons (ZGNRs) has been studied using first-principles calculations. We have systematically investigated the effect of inter-ribbon distance…
Structure transformation by heat treatment in single-walled carbon nanotubes (SWCNT) is investigated using molecular dynamics simulation. The critical temperature for the collapse of pure SWCNT is as high as 4655 K due to strong covalent…
The properties of excitons in semiconducting single-walled carbon nanotubes (SWCNTs), isolated in vacuum or a medium, and their contributions to the optical spectra of nanotubes are studied within the elementary potential model, in which an…
The Order (N) Tight Binding Molecular Dynamics (TBMD) algorithms applied to simulate the tensile elongations of short (2-2.5 nm) armchair and zigzag Single Walled Carbon Nanotubes (SWCNTs) without bond breakings or defect formation.…
Molecular level components, like carbon multiwalled nanotubes (MWNT), show great potential for future nanoelectronics. At low frequencies, only the outermost carbon layer determines the transport properties of the MWNT. Due to the…
The structural, electronic, and optical properties of 4 A single-walled carbon nanotubes (SWNTs) contained inside the zeolite channels have been studied based upon the density-functional theory in the local-density approximation (LDA). Our…
Possibility of a ferromagnetic semiconductor single wall carbon nanotube (SWCNT), where ferromagnetism is due to coupling between doped magnetic impurity on a zigzag SWCNT and electrons spin, is investigate. We found, in the weak…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of…
The single-wall carbon nanotube (SWNT) can be a one-dimensional topological insulator, which is characterized by a $\mathbb{Z}$-topological invariant, winding number. Using the analytical expression for the winding number, we classify the…
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We report experimental and theoretical demonstration of metal to…
The thermoelectric effects in semiconducting single-walled carbon nanotubes (SWCNTs) are investigated based on the linear response theory combined with the thermal Green's function method. It is shown that the electronic states near the…
Single-wall carbon nanotubes (SWNTs) were used to augment the thermal transport properties of industrial epoxy. Samples loaded with 1 wt% unpurified SWNT material show a 70% increase in thermal conductivity at 40K, rising to 125% at room…
Single walled carbon nanotubes (SWNT) have displayed a wealth of quantum transport phenomena thus far. Defect free, unperturbed SWNTs with wellbehaved or tunable metal contacts are important to probing the intrinsic electrical properties of…
We show by ab initio calculations that the electron-phonon coupling matrix element M of the radial breathing mode in single-walled carbon nanotubes depends strongly on tube chirality. For nanotubes of the same diameter the coupling strength…
The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNTs) is addressed by density functional calculations. We consider the T3 molecule inside five semiconducting CNTs with diameters…
We report the one-electron spectrum and eigenstates of infinite achiral and chiral $(2m,m)$ carbon nanotubes found by using the analytic solution to the Schr\"odinger equation for the tight-binding H\"uckel-type Hamiltonian. With the help…
Nanoscale, single-asperity wear of single-crystal silicon carbide (sc-SiC) and nanocrystalline silicon carbide (nc-SiC) is investigated using single-crystal diamond nanoindenter tips and nanocrystalline diamond atomic force microscopy (AFM)…