• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >Structural and electronic properties of small CuO_m clusters
【24h】

Structural and electronic properties of small CuO_m clusters

机译：小CuO_m团簇的结构和电子性质

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The bonding between copper and oxygen atoms and its evolution with size has motivated extensive photoelectron spectroscopy measurements (see H. Wu, S. Desai, L.-S. Wang, J. Phys. Chem. A, 101 (1997) 2103-2777). Despite the small sizes involved in the experimental work carried out so far, the structure of the isomers is far from being elucidated. To go beyond qualitative interpretations, we have performed structural optimizations by using the first-principles molecular dynamics framework. The calculations on copper oxide clusters presented here are carried out within density functional theory (DFT), with a plane-wave basis set and generalized gradient corrections. Our results show that except in one case the CuO_(3 4) also exhibits planar geometry. Results obtained for CuO_6 show that the symmetries deduced from the experiments do not correspond to the most stable forms, and are even unstable in some cases. More generally, the three largest clusters in the series are made of the structural blocks corresponding to the shape of the smaller isomers. Ozonides are favoured as the number of atoms increases.
机译：铜和氧原子之间的键合及其随尺寸的演化已激发了广泛的光电子能谱测量（参见H.Wu，S.Desai，L.-S.Wang，J.Phys.Chem.A，101（1997）2103-2777 ）。尽管到目前为止进行的实验工作尺寸很小，但异构体的结构仍难以阐明。为了超越定性解释，我们通过使用第一原理分子动力学框架进行了结构优化。此处介绍的氧化铜簇的计算是在密度泛函理论（DFT）中进行的，其中包括平面波基集和广义梯度校正。我们的结果表明，除了一种情况以外，CuO_（3 4）还具有平面几何形状。从CuO_6获得的结果表明，从实验中推导出的对称性不对应于最稳定的形式，在某些情况下甚至不稳定。更一般地，该系列中三个最大的簇由对应于较小异构体形状的结构嵌段制成。随着原子数的增加，臭氧层受到青睐。

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