Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes Conference Paper uri icon

abstract

  • The packing of 1-pyrene butanoic acid succinimidyl ester (PBSE) on single walled carbon nanotubes (SWNT) was studied using atomistic force field calculations. Two optimal packing configurations were determined using enthalpy calculations on minimized structures which include one at the density of one PBSE per 24 graphene and the other at density of one PBSE per 40 graphene atoms. The Helmholtz free energy was calculated by running velocity auto-correlation analysis. The result shows that the 43 packing configuration was favored over the 4 5 packing configuration.

published proceedings

  • Materials Research Society Symposium - Proceedings

author list (cited authors)

  • Han, S. P., Cagin, T., & Goddard, W. A.

complete list of authors

  • Han, SP||Cagin, T||Goddard, WA

publication date

  • December 2003