Bonding of Alkali-mercury and Alkali-lead Clusters | |
Liao, MS ; Liao MS(廖孟生) | |
1996 | |
关键词 | Alkali-mercury compounds Alkali-lead compounds Nature of bonding |
英文摘要 | Relativistic density-functional calculations on free Hg-2, Hg(4)m Hg-6 Pb-2 and Pb-4 clusters, and those clusters embedded in an alkali (A) atom surrounding are reported. Heavy metal-metal (M-M) distances, binding energies and effective charges have been calculated. The Hg-Hg distance in the weakly bound free clusters is over 330 pm. Upon embedding in an alkali surrounding, the bonding is strenghthened; the bond lengths are reduced for square planar Hg-4 to below 300 pm. The bonding in the hypothetical tetrahedrat alkali mecury cluster appear to be quite different. Where Hg-4 will undergo a transition to four Hg-2. This explains the strict preference of suare over the terrahedral geometry of Hg-4 significantly different bonding feature in the lead-alkali crystal. The effective charges on Hg and Pb are calculated to be 0.4 and 0.6, respectively. The bonding characteristics are also examined by calculation of the M-4-A(n) interaction energies. The amalgamation energies lie in the range of 50 to 70 kJ/molHg. the formation energy of alkali-Pb is up to 150 kJ/molPb, much stronger than that of alkali-Hg. |
语种 | 中文 |
出版者 | PEKING UNIV PRESS |
内容类型 | 期刊论文 |
源URL | [http://dspace.xmu.edu.cn/handle/2288/13653] ![]() |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | Liao, MS,Liao MS. Bonding of Alkali-mercury and Alkali-lead Clusters[J],1996. |
APA | Liao, MS,&廖孟生.(1996).Bonding of Alkali-mercury and Alkali-lead Clusters.. |
MLA | Liao, MS,et al."Bonding of Alkali-mercury and Alkali-lead Clusters".(1996). |
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