RT Journal Article
T1 Phase transitions of H2 adsorbed on the surface of single carbon nanotubes
A1 Gordillo, M.C.
A1 Boronat, J.
K1 Carbon nanotubes
K1 Monte Carlo calculations
AB By means of diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H2 adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 Å. We only considered density ranges corresponding to the filling of the first adsorption layer in these curved structures. In all cases, the zero-temperature ground state was found to be an incommensurate solid, except in the widest tube, in which the structure with lowest energy is an analogous of the 3¿×3¿ phase found in planar substrates. Those incommensurate solids result from the arrangement of the hydrogen molecules in circumferences whose plane is perpendicular to the main axis of the carbon nanotube. For each tube, there is only one of such phases stable in the density range considered, except in the case of the (5,5) and (6,6) tubes, in which two of these incommensurate solids are separated by novel first-order phase transitions.
PB American Physical Society
SN 1098-0121
YR 2011
FD 2011-07
LK http://hdl.handle.net/10433/908
UL http://hdl.handle.net/10433/908
LA en
NO Physical Review B - Condensed Matter and Materials Physics, 2011;84(3)
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 10, 2026