...
首页> 外文期刊>Diamond and Related Materials >Properties of nickel nitrogen complexes in diamond: stability and electronic structure
【24h】

Properties of nickel nitrogen complexes in diamond: stability and electronic structure

机译:金刚石中镍氮配合物的性质:稳定性和电子结构

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       

摘要

We examine the properties of transition metal-nitrogen complexes in diamond using ab initio density functional theory. We concentrate on two classes of NiN complex: the low symmetry semi-vacancy NE{sub}n centres and the higher symmetry AB{sub}n centres. The first of these have been examined with regard to stability and electronic structure. We find that the stability of the various NE{sub}n isomers lends confirmation to theories about the formation of these centres. The electronic structure of these centres is also not as simple as believed: the vacancy model may be preferred to that of Ludwig and Woodbury. The new AB{sub}n centres are also stable; their electronic behaviour is rather more traditional, favouring largely the scheme of Ludwig-Woodbury.
机译:我们使用从头算密度泛函理论研究了金刚石中过渡金属-氮配合物的性质。我们专注于两类NiN络合物:低对称性的半空位NE {sub} n中心和高对称性的AB {sub} n中心。其中第一个已经过稳定性和电子结构方面的检查。我们发现,各种NE {sub} n异构体的稳定性为有关这些中心形成的理论提供了证实。这些中心的电子结构也不像想象的那么简单:空缺模型可能比路德维希和伍德伯里的模型更受欢迎。新的AB {sub} n中心也很稳定;他们的电子行为相当传统,在很大程度上支持了路德维希·伍德伯里的方案。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号