Рубрики:
DIFFUSION
NANOPORES
ENERGY
MOTION
FLUIDS
Кл.слова (ненормированные):
Hydrogen molecule -- Inner potential -- Lennard-Jones potential -- Periodic potentials -- Plane wave -- Potential surfaces -- Single-wall carbon nanotubes -- Thermal fluctuations -- Tube walls -- Carbon nanotubes -- Hydrogen -- Molecules -- Single-walled carbon nanotubes (SWCN)
DIFFUSION
NANOPORES
ENERGY
MOTION
FLUIDS
Кл.слова (ненормированные):
Hydrogen molecule -- Inner potential -- Lennard-Jones potential -- Periodic potentials -- Plane wave -- Potential surfaces -- Single-wall carbon nanotubes -- Thermal fluctuations -- Tube walls -- Carbon nanotubes -- Hydrogen -- Molecules -- Single-walled carbon nanotubes (SWCN)
Аннотация: By use both of the plane wave DFT and the empirical exp-6 Lennard-Jones potential methods we calculate the inner potential in narrow single-wall carbon nanotubes (SWCNT) (6, 0), (7, 0) and (3, 3) which affects the hydrogen molecules. The inner potential forms a goffered potential surface and can be approximated as V(z,r,phi)a parts per thousand V(0)sin (2 pi z/a)+V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. The rate hoppings is substantially depends on temperature because of thermal fluctuations of tube wall.
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Держатели документа:
[Fedorov, A. S.
Sadreev, A. F.] Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Institute of Physics, Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Федоров, Александр Семенович; RFBR [0602-16132]