Electronic scaling properties in graphene nanoribbons

COMP 87

Haibin Su, hbsu@ntu.edu.sg1, Qunxiang Li2, Z. F. Wang2, QW. Shi2, and Jin-long Yang2. (1) Divison of Materials Science, Nanyang Technological University, 50 Nanyang Ave., Singapore, 639798, Singapore, (2) University of Science and Technology of China, China
In this post, we investigate intriguing physical properties of a newly realized, in a controlled and reproducible manner, pure carbon system: graphene nanoribbons. We combine first-principle and tight-binding calculations to investigate nice scaling behavior of energy gaps with ribbon widths, and to simulate the effects of chemical edge modifications on structural and electronic properties. In particular, theoretical results reveal that addends can change the band structures of armchair GNRs, and even result in observable interesting metal-to-insulator transition.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007