Accepted author manuscript, 11.3 MB, PDF document
Available under license: CC BY: Creative Commons Attribution 4.0 International License
Final published version, 5.96 MB, PDF document
Available under license: CC BY: Creative Commons Attribution 4.0 International License
Final published version
Licence: CC BY: Creative Commons Attribution 4.0 International License
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Ionic Coulomb blockade controls the current in a short narrow carbon nanotube
AU - Gibby, William A.
AU - Barabash, Miraslau L.
AU - Khovanov, Igor A.
AU - Luchinsky, Dmitry G.
AU - McClintock, Peter V. E.
PY - 2024/8/7
Y1 - 2024/8/7
N2 - We use all-atom molecular dynamics simulations to investigate ionic conduction in a short, charged, single-wall carbon nanotube. They reveal ionic Coulomb blockade (ICB) oscillations in the current as a function of the fixed charge on the wall, and an associated occupancy staircase. Current peaks related to fluctuations around the 2 → 1 and 1 → 0 steps in occupancy are clearly resolved, in agreement with ICB theory. Current peaks were also observed at constant occupancy. These unpredicted secondary peaks are attributed to edge effects involving a remote knock-on mechanism; they are attenuated, or absent, for certain choices of model parameters. The key parameters of the system that underlie the current oscillations are estimated using ICB theory and the potential of the mean force. Future perspectives opened up by these observations are discussed.
AB - We use all-atom molecular dynamics simulations to investigate ionic conduction in a short, charged, single-wall carbon nanotube. They reveal ionic Coulomb blockade (ICB) oscillations in the current as a function of the fixed charge on the wall, and an associated occupancy staircase. Current peaks related to fluctuations around the 2 → 1 and 1 → 0 steps in occupancy are clearly resolved, in agreement with ICB theory. Current peaks were also observed at constant occupancy. These unpredicted secondary peaks are attributed to edge effects involving a remote knock-on mechanism; they are attenuated, or absent, for certain choices of model parameters. The key parameters of the system that underlie the current oscillations are estimated using ICB theory and the potential of the mean force. Future perspectives opened up by these observations are discussed.
U2 - 10.1063/5.0210853
DO - 10.1063/5.0210853
M3 - Journal article
VL - 161
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
M1 - 054710
ER -