Carbon nanotube inner phase chemistry: The Cl- exchange S N2 reaction

2019-09-30 06:14:24

phase carbon CL inner nanotube

责任者: Halls, Mathew D.;Raghavachari, Krishnan 单位: Department of Chemistry, Indiana University, Bloomington, IN 47405-7102, United States 来源出处: Nano Letters,2005,5(10):1861-1866 摘要: Density functional calculations have been carried out to investigate the nature of the inner phase of a (6,6) carbon nanotube, using the Cl- exchange SN2 reaction as an indicator. Inside the carbon nanotube the classical barrier height increases by 6.6 kcal/mol due to the nanotube polarizability. This suggests that the inner phase environment can be considered a form of solid solvation, offering the possibility of obtaining altered guest properties and reactivity through dielectric stabilization. © 2005 American Chemical Society. 关键词: Chemistry;Carbon nanotubes;Dielectric materials;Polarization;Solvents;Density functionals;Dielectric stabilization