Graphene nanoribbons with mixed cove-cape-zigzag edge structure
JSON Export
{
"created": "2021-10-31T22:33:12.170646+00:00",
"revision": 14,
"metadata": {
"doi": "10.24435/materialscloud:48-0e",
"references": [
{
"doi": "10.1016/j.carbon.2020.12.069",
"type": "Journal reference",
"comment": "Paper in which the calculations are described",
"url": "https://www.sciencedirect.com/science/article/pii/S000862232031246X",
"citation": "P.P. Shinde, J. Liu, T. Dienel, O. Gr\u00f6ning, T. Dumslaff, M. M\u00fchlinghaus, A. Narita, K. M\u00fcllen, C.A. Pignedoli, R. Fasel, P. Ruffieux, D. Passerone, Graphene nanoribbons with mixed cove-cape-zigzag edge structure, Carbon. 175 (2021) 50\u201359."
}
],
"_oai": {
"id": "oai:materialscloud.org:1102"
},
"keywords": [
"MARVEL/DD3",
"graphene nanoribbons",
"density-functional theory",
"surface chemistry",
"electronic structure"
],
"is_last": true,
"publication_date": "Dec 01, 2021, 12:12:10",
"owner": 293,
"license_addendum": null,
"contributors": [
{
"givennames": "Prashant P.",
"email": "shindepp7484@gmail.com",
"familyname": "Shinde",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Jia",
"familyname": "Liu",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland",
"Department of Physics, University of Erlangen-N\u00fcrnberg, 91058 Erlangen, Germany"
]
},
{
"givennames": "Thomas",
"familyname": "Dienel",
"affiliations": [
"PARADIM, Department of Materials Science and Engineering, Cornell University, Ithaca,\nNY, USA",
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Oliver",
"familyname": "Gr\u00f6ning",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Tim",
"familyname": "Dumslaff",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany"
]
},
{
"givennames": "Markus",
"familyname": "M\u00fchlinghaus",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany"
]
},
{
"givennames": "Akimitsu",
"familyname": "Narita",
"affiliations": [
"Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onnason, Kunigami-gun, Okinawa, Japan 904-0495"
]
},
{
"givennames": "Klaus",
"familyname": "M\u00fcllen",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany"
]
},
{
"givennames": "Carlo A.",
"familyname": "Pignedoli",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Roman",
"familyname": "Fasel",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Pascal",
"familyname": "Ruffieux",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
},
{
"givennames": "Daniele",
"email": "daniele.passerone@empa.ch",
"familyname": "Passerone",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 D\u00fcbendorf, Switzerland"
]
}
],
"description": "A recently developed bottom-up synthesis strategy enables the fabrication of graphene nanoribbons with well-defined width and non-trivial edge structures from dedicated molecular precursors. Here we discuss the synthesis and properties of zigzag nanoribbons (ZGNRs) modified with periodic cove-cape-cove units along their edges. Contrary to pristine ZGNRs, which show antiferromagnetic correlation of their edge states, the edge-modified ZGNRs exhibit a finite single particle band gap without localized edge states. We report the on-surface synthesis of such edge-modified ZGNRs and discuss tunneling conductance dI/dV spectra and dI/dV spatial maps that reveal a noticeable localization of electronic states at the cape units and the\nopening of a band gap without presence of edge states of magnetic origin. A thorough ab initio investigation of the electronic structure identifies the conditions under which antiferromagnetically coupled, edge-localized states reappear in the electronic structure. Further modifications of the ribbon structure are proposed that lead to an enhancement of such features, which could find application in nanoelectronics and spintronics. \nThe record contains input files to reproduce the calculations discussed in the manuscript and the raw data of the experimental images discussed.",
"title": "Graphene nanoribbons with mixed cove-cape-zigzag edge structure",
"edited_by": 576,
"license": "Creative Commons Attribution 4.0 International",
"id": "1102",
"_files": [
{
"key": "data.tgz",
"description": "tar file containing all data",
"size": 315332855,
"checksum": "md5:d6501ad2721d4f5afa4f0d15de85d90e"
},
{
"key": "ReadMe.yaml",
"description": "README file in yaml format detailing the content of the record",
"size": 3869,
"checksum": "md5:9d18c6a1ebaecce4e44c34525762e6d3"
},
{
"key": "Read_YAML.ipynb",
"description": "example of jupyter notebook to read the README.yaml file, extract files from the tar and plot the raw version of experimental images",
"size": 1908,
"checksum": "md5:c1a8ff89305db76a9bf64efded9c981b"
}
],
"mcid": "2021.202",
"version": 1,
"status": "published",
"conceptrecid": "1101"
},
"updated": "2021-12-01T11:12:10.894593+00:00",
"id": "1102"
}