Kudin Konstantin N
Princeton Institute for Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA.
ACS Nano. 2008 Mar;2(3):516-22. doi: 10.1021/nn700229v.
Zigzag graphene nanoribbons with saturated edges are investigated by first principles calculations. In these structures edge carbons have either two H or two F atoms, and are of sp(3) type. Compared to the previously studied ribbons with all carbons of sp(2) type, several similarities and differences are found. Specifically, in narrower ribbons the closed shell electronic state is the most stable one. In wider ribbons a state with antiferromagnetically spin-polarized edges is the lowest in energy, similarly to the ribbons with all sp(2) type carbons. A notable feature of narrower ribbons is significant single-double carbon bond alternation across the ribbon. Calculated Raman spectra contain a distinct blue shift signature of such alternation, which perhaps can be used for the experimental identification of ribbons of this type.
通过第一性原理计算研究了具有饱和边缘的锯齿形石墨烯纳米带。在这些结构中，边缘碳原子有两个氢原子或两个氟原子，属于sp(3)类型。与之前研究的所有碳原子均为sp(2)类型的纳米带相比，发现了一些异同点。具体而言，在较窄的纳米带中，闭壳层电子态是最稳定的。在较宽的纳米带中，具有反铁磁自旋极化边缘的态能量最低，这与所有碳原子均为sp(2)类型的纳米带类似。较窄纳米带的一个显著特征是整个纳米带上碳碳单双键的显著交替。计算得到的拉曼光谱包含这种交替的明显蓝移特征，这或许可用于此类纳米带的实验鉴定。
