First-principles studies on pd intercalated graphite
文献类型：期刊论文
| 作者 | Sun, Q; Wang, DS; Wang, Q; Oku, T; Kawazoe, Y |
| 刊名 | Molecular crystals and liquid crystals
 |
| 出版日期 | 2000 |
| 卷号 | 340页码:283-288 |
| 关键词 | Graphite intercalation compound First-principles |
| ISSN号 | 1542-1406 |
| 通讯作者 | Sun, q() |
| 英文摘要 | Based on first-principles calculations, structure optimization of pd intercalated graphite is performed and the equilibrium values for lattice constants are obtained, in agreement with experimental values. in graphite the carbon atoms within the basal plane are bound together by strong covalent sigma-bonds, while atoms in adjacent layers are weakly bound by van der waals bonds, results in semimetal. bring intercalated with pd, due to pd-4d and c-2p hybridizations, partial charge transfers occur from pd to c, which increase the density of states at fermi level and make the compound metallic-like; the heat of formation is found to be 2.45ev for per pd atom intercalation. |
| WOS关键词 | MOLECULAR-DYNAMICS ; PSEUDOPOTENTIALS |
| WOS研究方向 | Crystallography |
| WOS类目 | Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000089195500049 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373903 |
| 专题 | 物理研究所 |
| 通讯作者 | Sun, Q |
| 作者单位 | 1.Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan 2.Acad Sinica, Inst Phys, Beijing 100080, Peoples R China 3.Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan |
| 推荐引用方式 GB/T 7714 | Sun, Q,Wang, DS,Wang, Q,et al. First-principles studies on pd intercalated graphite[J]. Molecular crystals and liquid crystals,2000,340:283-288. |
| APA | Sun, Q,Wang, DS,Wang, Q,Oku, T,&Kawazoe, Y.(2000).First-principles studies on pd intercalated graphite.Molecular crystals and liquid crystals,340,283-288. |
| MLA | Sun, Q,et al."First-principles studies on pd intercalated graphite".Molecular crystals and liquid crystals 340(2000):283-288. |
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