Solid state Al-27 NMR investigation of Knight shift tensors of LnAl(2) (Ln=Y, La and Lu) and correlation with DFT calculations
文献类型：期刊论文
| 作者 | Yuan, C. C.1; Yang, Y. -F.1; Xi, X. K.1; Cui, J.2; Xiang, J. F.2 |
| 刊名 | SOLID STATE NUCLEAR MAGNETIC RESONANCE
 |
| 出版日期 | 2012-02-01 |
| 卷号 | 41页码:28-31 |
| 关键词 | Knight Shift Quadrupole Interactions Electronic Structure Density Function Theory |
| ISSN号 | 0926-2040 |
| DOI | 10.1016/j.ssnmr.2011.11.003 |
| 英文摘要 | The atomic and electronic structures of LnAl(2) (Ln=Y, La and Lu) on Al sites were characterized by Al-27 solid state NMR spectroscopy. Al-27 isotropic metallic shifts have been determined in these cubic laves phases under both static and magic angle spinning (MAS) conditions. Based on band structure calculations, we found a strong correlation of Al-27 isotropic metallic shifts and s character of the density of states at the Fermi level on Al sites. We also found tetrahedral distortion of Al centered clusters, which can be well characterized by quadruple coupling constants and Knight shift anisotropy. (C) 2011 Elsevier Inc. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000300524100002 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/49581]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Xi, X. K. |
| 作者单位 | 1.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yuan, C. C.,Yang, Y. -F.,Xi, X. K.,et al. Solid state Al-27 NMR investigation of Knight shift tensors of LnAl(2) (Ln=Y, La and Lu) and correlation with DFT calculations[J]. SOLID STATE NUCLEAR MAGNETIC RESONANCE,2012,41:28-31. |
| APA | Yuan, C. C.,Yang, Y. -F.,Xi, X. K.,Cui, J.,&Xiang, J. F..(2012).Solid state Al-27 NMR investigation of Knight shift tensors of LnAl(2) (Ln=Y, La and Lu) and correlation with DFT calculations.SOLID STATE NUCLEAR MAGNETIC RESONANCE,41,28-31. |
| MLA | Yuan, C. C.,et al."Solid state Al-27 NMR investigation of Knight shift tensors of LnAl(2) (Ln=Y, La and Lu) and correlation with DFT calculations".SOLID STATE NUCLEAR MAGNETIC RESONANCE 41(2012):28-31. |
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来源：化学研究所
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