| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7849408 | Carbon | 2016 | 22 Pages |
Abstract
The edge modification of AGNR by the transition metal Mn (AGNR-Mn) and further functionalized with monohydrogenation (AGNR-Mn-H) and dihydrogenation (AGNR-Mn-H2) are considered. In ferromagnetic (FM) state AGNR-Mn-H and AGNR-Mn-H2 are a half-metal with bandgaps 0.46 and 0.97Â eV, respectively. Moreover, AGNR-Mn-H2 featuring both the highest energy stability and the stable magnetic ordering are predicted.225
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Energy (General)
Authors
Z. Zhu, D. Wang, Z.H. Zhang, M. Qiu,