Zhu Yongfu, Lian Jianshe, Jiang Qing
Key Laboratory of Automobile Materials (Jilin University), Ministry of Education and School of Materials Science and Engineering, Jilin University, Changchun, 130022, China, Fax: (+86) 431-85095371.
Chemphyschem. 2014 Apr 4;15(5):958-65. doi: 10.1002/cphc.201301127. Epub 2014 Mar 11.
By using a size-dependent cohesive energy formula for two-dimensional coordination materials, the bandgap openings of ideal graphene quantum dots (GQDs) and nanoribbons (GNRs) have been investigated systematically regarding dimension, edge geometry, and magnetic interaction. Results demonstrate that the bandgap openings in GQDs can be dominated by the change of atomic cohesive energy. Relative to zigzag GQDs, the openings in the armchair ones are more substantial, attributed to its edge instability. The change of cohesive energy can also lead to bandgap openings in zigzag and armchair GNRs. The contribution from the interedge magnetic interaction in zigzag GNRs is negligible, while the cohesive-energy induced openings in armchair GNRs can oscillate according to the so-called full-wavelength effect, depending on the width. The model prediction provides physicochemical insight into the bandgap openings in graphene.
通过使用二维配位材料的尺寸依赖内聚能公式，系统研究了理想石墨烯量子点（GQDs）和纳米带（GNRs）的带隙开启情况，涉及尺寸、边缘几何形状和磁相互作用。结果表明，GQDs中的带隙开启可由原子内聚能的变化主导。相对于锯齿形GQDs，扶手椅形GQDs中的带隙开启更为显著，这归因于其边缘不稳定性。内聚能的变化也会导致锯齿形和扶手椅形GNRs出现带隙开启。锯齿形GNRs中边缘间磁相互作用的贡献可忽略不计，而扶手椅形GNRs中内聚能诱导的带隙开启会根据所谓的全波长效应发生振荡，这取决于宽度。该模型预测为石墨烯中的带隙开启提供了物理化学见解。
