Theoretical study on the interaction of pristine, defective and strained graphene with Fe-n and Ni-n (n=13, 38, 55) clusters
文献类型：期刊论文
| 作者 | Song W ; Jiao MG ; Li K ; Wang Y ; Wu ZJ |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2013 |
| 卷号 | 588页码:203-207 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATIONS TOTAL-ENERGY CALCULATIONS WALLED CARBON NANOTUBE AUGMENTED-WAVE METHOD METAL ATOMS BASIS-SET 1ST-PRINCIPLES BINDING GROWTH GRAPHITE |
| ISSN号 | 0009-2614 |
| 通讯作者 | wang y |
| 中文摘要 | the structural and electronic properties of fe-n and ni-n (n = 13, 38, 55) clusters interacting with pristine, defective and strained graphene are investigated by means of self-consistent charge density-functional tight binding (scc-dftb) method. the cluster size dependence, defect influence, and strain effect are discussed. we found that the defects play an important role in stabilizing metal clusters by forming metal-carbon sigma bonds. large charge redistribution of fen compared to ni-n lead to stronger interaction in fe-n@graphene. the results suggested that tuning the morphological level of the substrate defect and cluster size could affect the catalytic activity of the metal cluster. (c) 2013 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000326870500038 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49459]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Song W,Jiao MG,Li K,et al. Theoretical study on the interaction of pristine, defective and strained graphene with Fe-n and Ni-n (n=13, 38, 55) clusters[J]. chemical physics letters,2013,588:203-207. |
| APA | Song W,Jiao MG,Li K,Wang Y,&Wu ZJ.(2013).Theoretical study on the interaction of pristine, defective and strained graphene with Fe-n and Ni-n (n=13, 38, 55) clusters.chemical physics letters,588,203-207. |
| MLA | Song W,et al."Theoretical study on the interaction of pristine, defective and strained graphene with Fe-n and Ni-n (n=13, 38, 55) clusters".chemical physics letters 588(2013):203-207. |
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来源：长春应用化学研究所
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