Single-Walled boron nitride nanotubes interaction with nickel, titanium, palladium, and gold metal atoms- A first-principles study

Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property

The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of...

First-principles study of crystalline bundles of single-walled boron nanotubes with small diameter

First-principles calculations based on density functional theory are performed to study structural and electronic properties of crystalline bundles of (n, 0) zigzag and (0, n) armchair-type single-walled boron nanotubes (SWBNT) with small diameter, about 4–6 Å. The results predict a modification in the properties of SWBNT bundles relative to those of isolated nanotubes with small diameter. The ...

Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride

The growth of single-walled carbon nanotubes (SWCNTs) with predefined structure is of great importance for both fundamental research and their practical applications. Traditionally, SWCNTs are grown from a metal catalyst with a vapor-liquid-solid mechanism, where the catalyst is in liquid state with fluctuating structures, and it is intrinsically unfavorable for the structure control of SWCNTs....

Vibroelectronic Properties of Functionalized Single- Walled Carbon Nanotubes and Double-walled Boron Nitride Nanotubes

Deformation of single-walled carbon nanotubes by interaction with graphene: A first-principles study

The interaction between single-walled carbon nanotubes (SWNTs) and graphene were studied with first-principles calculations. Both SWNTs and single-layer graphene (SLG) or double-layer graphene (DLG) display more remarkable deformations with the increase of SWNT diameter, which implies a stronger interaction between SWNTs and graphene. Besides, in DLG, deformation of the upper-layer graphene is ...