A nanographene disk rotating a single molecule gear on a Cu(111) surface

Research output: Contribution to journalResearch articleContributedpeer-review



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.


Original languageEnglish
Article number175701
Number of pages7
Issue number17
Publication statusPublished - 23 Apr 2022

External IDs

Scopus 85123968966
WOS 000749286000001
Mendeley 4d33e652-0067-38e1-9c86-0bb6393dd6d1
unpaywall 10.1088/1361-6528/ac4b4b
PubMed 35026738