Crystalline and electronic structures of the molecular solid c50cl10: first-principles calculation
文献类型：期刊论文
| 作者 | Yan, QB; Zheng, QR; Su, G |
| 刊名 | Physical review b
 |
| 出版日期 | 2006-04-01 |
| 卷号 | 73期号:16页码:5 |
| ISSN号 | 1098-0121 |
| DOI | 10.1103/physrevb.73.165417 |
| 通讯作者 | Su, g(gsu@gucas.ac.cn) |
| 英文摘要 | A molecular solid c50cl10 with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered-cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles calculation within the density functional theory. the stable structures are determined from the total-energy calculations, where the hcp phase is shown to be more stable than the fcc phase and the hexagonal monolayer in energy per molecule. the energy bands and density of states for hcp and fcc c50cl10 are presented. the results show that c50cl10 molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer. |
| WOS关键词 | CONJUGATE-GRADIENT ALGORITHM ; TOTAL-ENERGY CALCULATIONS ; MATERIALS SCIENCE ; FERMI-SURFACE ; BAND-GAPS ; C-60 ; FULLERENE ; C-50 ; METALLOFULLERENE ; PSEUDOPOTENTIALS |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000237155800100 |
| 出版者 | AMER PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379021 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Su, G |
| 作者单位 | Grad Univ Chinese Acad Sci, Coll Phys Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, QB,Zheng, QR,Su, G. Crystalline and electronic structures of the molecular solid c50cl10: first-principles calculation[J]. Physical review b,2006,73(16):5. |
| APA | Yan, QB,Zheng, QR,&Su, G.(2006).Crystalline and electronic structures of the molecular solid c50cl10: first-principles calculation.Physical review b,73(16),5. |
| MLA | Yan, QB,et al."Crystalline and electronic structures of the molecular solid c50cl10: first-principles calculation".Physical review b 73.16(2006):5. |
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来源：中国科学院大学
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