title: Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study.
abstract: We used ab initio molecular dynamics (AIMD) to investigate the effect of a monochromatic oscillating electric field in resonance with a particular molecular vibration on surfaces. As a case study, AIMD simulations were carried out for hydroxyl functional groups on graphene. When the frequency of the applied field matches with the C-OH vibration frequency, the amplitude is monotonically amplified, leading to a complete desorption from the surface, overcoming the substantial barrier. This suggests the possibility of activating a particular bond without damaging the remaining surface. We extended this work to the case of the amination of sp(2)-bonded carbon surfaces and discussed the general perspective that, in general, an unfavorable chemical process can be activated by applying an external electric field with an appropriate resonance frequency.
authors.affiliation: IBS Center for Multidimensional Carbon Materials, ‡Department of Physics, and §Department of Chemistry, Ulsan National Institute of Science and Technology , Ulsan, 689-798 Korea.
authors.forename: Masood
authors.initials: M
authors.lastname: Yousaf
authors.affiliation: IBS Center for Multidimensional Carbon Materials, ‡Department of Physics, and §Department of Chemistry, Ulsan National Institute of Science and Technology , Ulsan, 689-798 Korea.
authors.forename: Dongbin
authors.initials: D
authors.lastname: Shin
authors.affiliation: IBS Center for Multidimensional Carbon Materials, ‡Department of Physics, and §Department of Chemistry, Ulsan National Institute of Science and Technology , Ulsan, 689-798 Korea.
authors.forename: Rodney
authors.initials: R
authors.lastname: Ruoff
authors.affiliation: IBS Center for Multidimensional Carbon Materials, ‡Department of Physics, and §Department of Chemistry, Ulsan National Institute of Science and Technology , Ulsan, 689-798 Korea.
authors.forename: Noejung
authors.initials: N
authors.lastname: Park
keywords: AIMD; graphene; oscillating electric field; resonance frequency