A nanographene disk rotating a single molecule gear on a Cu(111) surface
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
On Cu(111) surface and in interaction with a single hexa-tert-butylphenylbenzene molecule-gear, the rotation of a graphene nanodisk was studied using the large-scale atomic/molecular massively parallel simulator molecular dynamics simulator. To ensure a transmission of rotation to the molecule-gear, the graphene nanodisk is functionalized on its circumference by tert-butylphenyl chemical groups. The rotational motion can be categorized underdriving, driving and overdriving regimes calculating the locking coefficient of this mechanical machinery as a function of external torque applied to the nanodisk. The rotational friction with the surface of both the phononic and electronic contributions is investigated. For small size graphene nanodisks, the phononic friction is the main contribution. Electronic friction dominates for the larger disks putting constrains on the experimental way of achieving the transfer of rotation from a graphene nanodisk to a single molecule-gear.
Details
Original language | English |
---|---|
Article number | 175701 |
Number of pages | 7 |
Journal | Nanotechnology |
Volume | 33 |
Issue number | 17 |
Publication status | Published - 23 Apr 2022 |
Peer-reviewed | Yes |
External IDs
Scopus | 85123968966 |
---|---|
WOS | 000749286000001 |
Mendeley | 4d33e652-0067-38e1-9c86-0bb6393dd6d1 |
unpaywall | 10.1088/1361-6528/ac4b4b |
PubMed | 35026738 |
Keywords
Research priority areas of TU Dresden
DFG Classification of Subject Areas according to Review Boards
- Theoretical Chemistry: Molecules, Materials, Surfaces
- Theoretical Chemistry: Electron Structure, Dynamics, Simulation
- Theoretical Condensed Matter Physics
- Computer-aided Material Design and Simulation of Material Behaviour from Atomistic to Microscopic Scale
- Synthesis and Properties of Functional Materials
- Experimental Condensed Matter Physics
Subject groups, research areas, subject areas according to Destatis
Sustainable Development Goals
ASJC Scopus subject areas
Keywords
- MD simulation, graphene nanodisk, rotational friction, rotational transmission, single molecule gear