Mechanical behavior of water filled C60

K Min and AB Farimani and NR Aluru, APPLIED PHYSICS LETTERS, 103, 263112 (2013).

DOI: 10.1063/1.4858486

We present the mechanical properties of H2O(n)@C60 under hydrostatic strain and a point load using Density Functional Theory. In each case, we performed mechanical tests under both tension and compression. The bulk modulus and elastic modulus increase as the number of water molecules increases. For fracture behavior, two mechanisms are observed: First, under compression, due to the interaction and bond formation between water and C60, structures with more water molecules begin to exhibit fracture at a lower strain. Second, under tension, fracture is initiated from the bond dissociation of C-C bonds on the C60 surface. (C) 2013 AIP Publishing LLC.

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