期刊
PHYSICAL REVIEW B
卷 88, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.035420
关键词
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资金
- New York State under NYSTAR Contract [C080117]
- Fundacao Cearense de Apoio ao Desenvolvimento Cientifico e Tecnologico [PRONEX PR2-0054-00022.01.00/11]
- U.S. Army Research Laboratory through the Multiscale Modeling of Electronic Materials Collaborative Research Alliance
Periodic repetitions of nonaligned and finite-sized graphene nanoribbon domains, known as graphene nanowiggles, can be synthesized using a surface-assisted bottom-up approach. They have been predicted to possess unusual properties such as tunable band gaps and versatile magnetic behaviors. Here, a first-principles many-body Green's function approach within the GW approximation is used to accurately compute their band gaps, which are in the range 0.00-3.65 eV depending on geometry and magnetism. We also perform spin-polarized density functional theory calculations to demonstrate that the previously predicted complex spin states for free-standing nanowiggles are not significantly altered by the presence of the gold substrate on which they are synthesized.
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