A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2004; you can also visit the original URL.
The file type is
Ab initio molecular dynamics simulations have been used to study the subpicosecond chemistry and dynamics of hyperthermal O( 3 P) collisions with single-walled carbon nanotubes, with a particular focus on insertion and substitutional doping. The barrier for inserting an O( 3 P) atom through the center of a hexagonal carbon ring was determined to be 13.7 eV, compared to an estimated dynamic effective barrier of 15.9 eV and a threshold energy on the order of 15-20 eV. Under similar conditions,doi:10.1063/1.1470494 fatcat:tkojgar4ungnfmu37qh2duodvq