Ground states of diatomic molecules adsorbed on single-walled carbon nanotubes

Abstract

We have studied the adsorption of diatomic molecules on graphite sheets and carbon nanotubes using Monte Carlo simulations. We have obtained the ground states for two-site dimer adsorption. On the high-coverage side, the ground states for dimer adsorption are highly degenerate. The complementary vacancy structures and the variation tendency of the ordered structures with increase of nanotube size are similar to those for singlesite adsorption. On the low-coverage side, most dimer ordered structures are not degenerate. The confinement of nanotubes leads to helical ground-state structures for dimer adsorption.

Properties of the Lennard-Jones dimeric fluid in two dimensions: An integral equation study

“…These systems exa) tomaz.urbic@fkkt.uni-lj.si hibit interesting self-organizing properties. Most of the studies to understand dimers used computer simulations on lattice models [18][19][20][21][22][23][24][25][26] and continuous-space. 17,27,28 Here we will study 2D dimers in the fluid phase using the integral equation theory (IET) and compare theory with Monte Carlo (MC) simulations.…”

Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study

“…If we take a 2D dimer and we add hydrogen bond interaction like in MB water, we can obtain models for alcohols like methanol and t-butanol. Most of the studies to understand the properties of dimers used computer simulations on a lattice [28][29][30][31][32][33][34][35][36] and some also on continuous-space. 27,37,38 This work is an extension of Ref.…”

Adsorption on the carbon nanotubes

“…There is no general variation periodicity of the ground states with the increase of n for the different coverage. Compared with single-site adsorption, several helical structures are formed for the dimer adsorption on the (n, 0) nanotubes due to the confinement of nanotubes when the site number does not match with that of the basic substructure along the rolling direction [39].…”

“…We have also studied the two-site adsorption of diatomic molecules on the graphite and the carbon nanotubes [39]. The adsorbed diatomic molecules are modelled as dimers, which occupy two neighboring lattice sites, and we use the dimmer model to describe it [40][41][42].…”