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Structure of two cubic carbon nanoclusters: (a) a stack of identical armchair (6,6) carbon nanotubes (with length , and lattice spacings and ) and (b) nanocube created by fullerenes molecules (with the lattice spacings , , and ).
Temperature gradient in a cubic nanocluster composed of a stack of carbon nanotubes when its opposite sides are placed in the Langevin thermostat at the temperatures and ; the corresponding “hot” and “cold” atoms are shown by red (grey) and blue (black) colors, respectively. Green (light grey) color show the atoms not interacting with the thermostat. Arrows indicate the direction of the heat flow, (a) along the axis , (b) along the axis . (c) Stationary profile of the temperature gradient. Curve a: along the axis for the case (a) (relaxation time ); curve b: along the axis for the case (b) (relaxation time ). Open circles show the stationary temperatures and at the left and right sides, respectively.
Temporal evolution of the temperature difference between the opposite sides of the nanocluster composed of carbon nanotubes where the temperature gradient is applied along the axis (curve 1) and along the axis (curve 2, reduced time scale is applied). Dashed lines mark the exponential dependence with the relaxation times and 166 ps, respectively.
Temporal evolution of the temperature difference between the opposite sides of the nanocluster composed of fullerene molecules . Curve 1: thermal relaxation of a cluster of rigid molecules, curve 2: the results of full molecular-dynamic simulations. Inset shows the same dependence (curve 2) in the log scale, where straight line marks the asymptotic dependence .
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