Emergent properties and trends of a new class of carbon nanocomposites: Graphene nanoribbons encapsulated in a carbon nanotube

Kou, Liangzhi, Tang, Chun, Wehling, Tim, Frauenheim, Thomas, & Chen, Changfeng (2013) Emergent properties and trends of a new class of carbon nanocomposites: Graphene nanoribbons encapsulated in a carbon nanotube. Nanoscale, 5(8), pp. 3306-3314.

View at publisher


Using density functional theory calculations, we show that recently synthesized carbon nanocomposites of graphene nanoribbons encapsulated in a carbon nanotube (GNR@CNT) possess rich emergent electronic and magnetic properties that offer new functionality and tunability and display systematic trends that are sensitive to the matchup of constitutive GNRs and CNTs. The encapsulation of H-passivated GNRs in metallic armchair CNTs always leads to a metallic complex while those in semiconducting zigzag CNTs can be either metallic or semiconducting depending on the chirality of GNRs. In particular, the complex of armchair GNRs in a zigzag CNT exhibits an oscillating electronic band gap with changing GNR width and a well-separated spatial distribution of electrons and holes localized in the CNT and GNR components, respectively. When bare large zigzag GNRs are encapsulated in an armchair CNT, the resulting complex shows strong structural stability and enhanced magnetism and, most interestingly, such GNR@CNT configurations can be tuned to be metallic or semiconducting depending on relative bond position and magnetic order. These results offer key insights for understanding and predicting emergent properties of GNR@CNT, which establish a roadmap for guiding design and synthesis of specific nanocomposite configurations with tailor-made properties for nanoelectronic, photovoltaic and spintronic applications.

Impact and interest:

7 citations in Scopus
6 citations in Web of Science®
Search Google Scholar™

Citation counts are sourced monthly from Scopus and Web of Science® citation databases.

These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.

Citations counts from the Google Scholar™ indexing service can be viewed at the linked Google Scholar™ search.

ID Code: 98216
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/c3nr33941f
ISSN: 2040-3372
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 31 Aug 2016 03:45
Last Modified: 28 Jun 2017 09:01

Export: EndNote | Dublin Core | BibTeX

Repository Staff Only: item control page