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Anomalous pressure behavior of tangential modes in single-wall carbon nanotubes

Anomalous pressure behavior of tangential modes in single-wall carbon nanotubes,10.1103/PhysRevB.76.033402,Physical Review B,Wei Yang,Ru-Zhi Wang,Yu-F

Anomalous pressure behavior of tangential modes in single-wall carbon nanotubes  
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Using molecular-dynamics simulations and the force-constant model, we have studied the Raman-active tangential modes (TMs) of a (10,0) single-wall carbon nanotube under hydrostatic pressure. With increasing pressure, the atomic motions in the three TMs present obvious diversities. The pressure derivative of E1g , A1g , and E2g mode frequencies shows an increased value (domegaE1g/dP>0) , a constant value (domegaA1g/dP˜0) , and a negative value (domegaE2g/dP<0) above 5.3GPa , respectively. The intrinsic characteristics of TMs consumedly help us understand the essence of the experimental T band of CNT. The anomalous pressure behavior of the TM frequencies may originate from the tube symmetry alteration from D10h to D2h then to C2h .
Journal: Physical Review B - PHYS REV B , vol. 76, no. 3, 2007
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