...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Structures and stability of N_(11)~+ and N_(11)~- clusters
【24h】

Structures and stability of N_(11)~+ and N_(11)~- clusters

机译：N_（11）〜+和N_（11）〜-团簇的结构和稳定性

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

Ab initio molecular orbital and density functional theory were applied to study nine N_(11) ionic isomers with low spin at the HF/6-31G~*, B3PW91/6-31G~*, B3LYP/6-31G~*, MP2/6-31G~* and CCSD(T)/6-31G~* levels of theory. Stationary points were examined with harmonic vibrational frequency analyses. Four N_(11)~+ isomers and five N_(11)~- isomers are all reasonable local minima on their respective potential energy hypersurfaces. As are different from the known odd-numbered nitrogen cation clusters, such as N_5~+, N_7~+, and N_9~+, in which the open-chain structures are the most stable species, the most stable N_(11)~+ isomer, namely structure 2(C_(2v) symmetry), is made up of a cyclic N_5 and two N_3 side-chains. Similar to the N_7~- and N_9~- clusters, the open-chain structure 5 with C_(2v) symmetry is the global minimum for N_(11)~- cluster. This research also suggests that the N_(11) ionic clusters will be likely to be stable and become potential high-energy-density materials when synthesized.
机译：从头算分子轨道和密度泛函理论研究了HF / 6-31G〜*，B3PW91 / 6-31G〜*，B3LYP / 6-31G〜*，MP2 /的9种低自旋N_（11）离子异构体6-31G〜*和CCSD（T）/ 6-31G〜*的理论水平。通过谐波振动频率分析来检查固定点。四个N_（11）〜+异构体和五个N_（11）〜-异构体在它们各自的势能超曲面上都是合理的局部最小值。与已知的奇数氮阳离子簇不同，例如N_5〜+，N_7〜+和N_9〜+，其中开链结构是最稳定的物种，最稳定的N_（11）〜+异构体，即结构2（C_（2v）对称），由环状N_5和两个N_3侧链组成。类似于N_7〜-和N_9〜-簇，具有C_（2v）对称性的开链结构5是N_（11）〜-簇的全局最小值。这项研究还表明，N_（11）离子簇在合成时将很可能稳定并成为潜在的高能量密度材料。

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