Vibrational Characterization of Two-Dimensional Graphdiyne Sheets
文献类型：期刊论文
| 作者 | Zhao, Juan1,2; Wang, Jianping1,2,3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2017-10-05 |
| 卷号 | 121期号:39页码:21430-21438 |
| 英文摘要 | Graphdiyne is formed by two acetylene bonds conjugatively connecting two phenyl rings, which then extend to a sizable two-dimensional structure. In this work, a molecular size dependent C equivalent to C stretching vibrational transition intensity is predicted by density functional theory in graphdiyne; in particular, the strongest infrared-active transition is enhanced in intensity by a factor of as high as 2190 from phenyl-acetylenic dimer to graphdiynic 46-mer, showing ca. 300 times enhancement per acetylene bond on average, examined at the level of B3LYP/6-31G*. GDY12 Such an enhancement of vibrational transition intensity is caused by intramolecular electronic delocalization that gives rise to an enlarged transition dipole moment as well as by intramolecular vibrational delocalization that gives rise to intensity borrowing in such two-dimensionally conjugated graphdiyne molecular sheets. The enhancement is found to be diminished in defected graphdiynes. The results suggest that the periodically appearing C equivalent to C bond may be used as a vibrational spectroscopic marker for assessing the size of perfect graphdiyne oligomers, and the characteristic C equivalent to C stretching absorption can potentially be used to differentiate perfect graphdiyne sheets from defected ones. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41270]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, CAS Res Educ Ctr Excellence Mol Sci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Res Educ Ctr Excellence Mol Sci, Mol React Dynam Lab, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Juan,Wang, Jianping. Vibrational Characterization of Two-Dimensional Graphdiyne Sheets[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(39):21430-21438. |
| APA | Zhao, Juan,&Wang, Jianping.(2017).Vibrational Characterization of Two-Dimensional Graphdiyne Sheets.JOURNAL OF PHYSICAL CHEMISTRY C,121(39),21430-21438. |
| MLA | Zhao, Juan,et al."Vibrational Characterization of Two-Dimensional Graphdiyne Sheets".JOURNAL OF PHYSICAL CHEMISTRY C 121.39(2017):21430-21438. |
入库方式： OAI收割
来源：化学研究所
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