ZGNR 边界态产于悬键电子(1.73)的孤立和被近邻的局域致密钉扎的成键电子的极化(STS 所示),而AGNR边界悬键电子间(d, 2d)准双键的的形成避免其极化。
本文试图从理论和实验上澄清如下事实(Carbon, 4 9 ( 2 0 1 1 ) 3 6 1 5 –3 6 2 1):
1. Why DFP creates readily at the zigzag edge instead of the Armchair edge.
2. Why DFP is massless, high group velocity and nonzero spin.
3. Why Z-GNR is more metallic and A-GNR more semiconductive
4. Why is the function of hydrogenation
5. Possible mechanism for H storage
Enoki et al, Int Rev Phys Chem 2007,26,609 (STM and STS data)
https://blog.sciencenet.cn/blog-73032-440085.html
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