화학공학소재연구정보센터
Materials Chemistry and Physics, Vol.143, No.2, 873-880, 2014
Molecular dynamics investigations on the interfacial energy and adhesive strength between C-60-filled carbon nanotubes and metallic surface
The mechanical and adhesive properties of C-60@(10,10) carbon nanopeapods (CNPs) adhering to gold surfaces are investigated by atomistic simulations. The effects of C-60 fill density, tube length, surrounding temperature, and peeling velocity on the adhesion behavior are studied. Results show that the interfacial binding energy of CNPs (which depends on the C-60 fill density and temperature) is 2.0 similar to 4.4% higher than that of (10,10) single-walled CNTs and 3.4 similar to 4.7% lower than that of (5,5)@(10,10) double-walled CNTs (DWCNTs). Despite their lower interfacial binding energy, CNPs have a higher adhesive strength than that of DWCNTs (1.53 nN vs. 1.4 nN). Distinct from the inner tubes of DWCNTs, which have continuum mechanical properties, the discrete C-60 molecules that fill CNPs exhibit unique composite mechanical properties, with high flexibility and bend-buckling resistance. The bend-buckling forces for CNPs filled with a low/medium fill density of C-60 are approximately constant. When the fill density is 1 C-60 molecule per nanometer length, the bend-buckling force dramatically increases. (C) 2013 Elsevier B.V. All rights reserved.