| 夹心双核茂合物Cp2M2(M=Zn/Cu/Ni)几何和电子结构的第一性原理研究 |
| |
| 引用本文： | 安博,汤瑞.夹心双核茂合物Cp2M2(M=Zn/Cu/Ni)几何和电子结构的第一性原理研究[J].科学技术与工程,2013,13(9):2579-2581,2590. |
| |
| 作者姓名： | 安博 汤瑞 |
| |
| 作者单位： | 渭南师范学院物理与电气工程学院,渭南师范学院物理与电气工程学院 |
| |
| 基金项目： | 陕西省教育厅科研资助项目(12JK0991) |
| |
| 摘 要： | 使用基于密度泛函理论(DFT)的DMOL3程序包,研究了双金属茂合物Cp2M2(M=Zn/Cu/Ni)的几何结构及电子结构。结果表明:不同夹心原子对体系几何结构的影响微弱;Zn/Cu/Ni茂合物的电子局域态密度(LDOS)在费米能级(Ef)处起主要作用的是d轨道电子;随夹心原子Zn/Cu/Ni原子序数的降低Zn/Cu/Ni茂合物最低非占据轨道和最高占据轨道的差值(LUMO-HOMO)逐渐降低。
|
| 关 键 词： | 双金属茂合物 电子结构 局域电子态密度 |
| 收稿时间： | 2012/10/17 0:00:00 |
| 修稿时间： | 2012/11/20 0:00:00 |
First-principles Study on the Geometrical and Electronic Structures of Zn/Cu/Ni Dimetallocenes Cp2M2 |
| |
| An Bo and Tang Rui.First-principles Study on the Geometrical and Electronic Structures of Zn/Cu/Ni Dimetallocenes Cp2M2[J].Science Technology and Engineering,2013,13(9):2579-2581,2590. |
| |
| Authors: | An Bo and Tang Rui |
| |
| Institution: | School of Physics and Electronic Engineering Wei Nan Normal University |
| |
| Abstract: | The influence of Zn/Cu/Ni element on the geometrical and electronic structures of metallocene is investigated through the calculations of DMOL3 software based on Density Functional Theory (DFT). The results indicate that doped atoms have little effect on the geometrical structure of metallocene. The peak position of systems Zn/Cu/Ni atoms LDOS changes indistinctively on Ef , and the d electronic line has the principal affect. As the ordinal number decrease of metal atoms, the Zn/Cu/Ni metallocene of LUMO-HOMO gap is depressed. |
| |
| Keywords: | Metallocene Electronic structures Local density of states (LDOS) |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《科学技术与工程》浏览原始摘要信息 |
| 点击此处可从《科学技术与工程》下载免费的PDF全文 |
