Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)
文献类型：期刊论文
| 作者 | Wu ZJ ; Su ZM |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2006 |
| 卷号 | 124期号:18页码:文献编号：184306 |
| 关键词 | LASER-ABSORPTION SPECTROSCOPY FLIGHT MASS-SPECTROSCOPY LOW-LYING STATES GOLD SILICIDES MOLECULAR CALCULATIONS OPTICAL SPECTROSCOPY SILICON CLUSTERS COPPER SILICIDE N=1-6 CLUSTERS GROUND-STATES |
| ISSN号 | 0021-9606 |
| 通讯作者 | wu zj |
| 中文摘要 | bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using the density functional method. ground state was assigned for each species. the bonding patterns were analyzed and compared with both the available data and across the series. it was found that besides an ionic component, covalent bonds are formed between the metal s, d orbitals and the silicon 3p orbital. the covalent character increases from scsi (ysi) to nisi (pdsi) for 3d (4d) metal monosilicides, then decreases. for 5d metal monosilicides, the covalent character increases from lasi to ossi, then decreases. for the dissociation of cations, the dissociation channel depends on the magnitude of the ionization potential between metal and silicon. if the ionization potential of the metal is smaller than that of silicon, channel msi+-> m++si is favored. otherwise, msi+-> m+si+ will be favored. a similar behavior was observed for anions, in which the dissociation channel depends on the magnitude of electron affinity. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000237477800017 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16111]  |
| 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 | Wu ZJ,Su ZM. Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)[J]. journal of chemical physics,2006,124(18):文献编号：184306. |
| APA | Wu ZJ,&Su ZM.(2006).Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements).journal of chemical physics,124(18),文献编号：184306. |
| MLA | Wu ZJ,et al."Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)".journal of chemical physics 124.18(2006):文献编号：184306. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。