Nitrogen-tuned bonding mechanism of Li and Ti adatom embedded graphene
- Authors
- Lee, Sangho; Chung, Yong-Chae
- Issue Date
- Sep-2013
- Publisher
- ACADEMIC PRESS INC ELSEVIER SCIENCE
- Keywords
- N-doped grapheme; Bonding mechanism; Metal-graphene; DFT based ab-initio calculations
- Citation
- JOURNAL OF SOLID STATE CHEMISTRY, v.205, pp.160 - 164
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF SOLID STATE CHEMISTRY
- Volume
- 205
- Start Page
- 160
- End Page
- 164
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/162054
- DOI
- 10.1016/j.jssc.2013.07.022
- ISSN
- 0022-4596
- Abstract
- The effects of nitrogen defects on the bonding mechanism and resultant binding energy between the metal and graphene layer were investigated using density functional theory (DFT) calculations. For the graphitic N-doped graphene, Li adatom exhibited ionic bonding character, while Ti adatom showed features of covalent bonding similar to that of pristine graphene. However, in the cases of pyridinic and pyrrolic structures, partially covalent bonding characteristic occurred around N atoms in the process of binding with metals, and this particular bond formation enhanced the bond strength of metal on the graphene layer as much as it exceeded the cohesive energy of the metal bulk. Thus, Li and Ti metals are expected to be dispersed with atomic accuracy on the pyridinic and pyrrolic N-doped graphene layers. These results demonstrate that the bonding mechanism of metal-graphene complex can change according to the type of N defect, and this also affects the binding results.
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