...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical chemistry chemical physics: PCCP >Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione
【24h】

Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione

机译：3-苯基氨基-4-苯基-1,2,4-三唑-5-硫酮的电子结构的密度泛函计算

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

Starting with the X-ray diffraction data on the 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione compound obtained by Wang et al. [Molecules, 2009, 14, 608], we have optimised the atomic positions by minimization of the forces acting on the atoms using a full potential linear augmented plane wave method within density-functional theory along with the generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE) exchange-correlation potential. In addition, for the electronic band-structure and the calculation of the gap the Engel-Vosko (EV-GGA) scheme has applied. The full potential calculations show that the valence band maximum (VBM) is located at the Γ point and the conduction band minimum (CBM) is located at the Z point of the Brillouin zone resulting in an indirect energy gap of 3.1 eV. The upper VBM is mainly formed by S-p states while the lower CB has mainly C-p states character. Thus the S-p states in the upper valence band and the C-p states in the lower conduction band have a significant effect on the energy band gap. We present an analysis of the partial densities of states which gives useful information on hybridization and the-orbital character of the states. We have calculated the bond lengths and bond angles and find better agreement with the experimental data than the density functional theory calculations at B3LYP/6-311G** and PBE1PBE/6-311G** levels of theory by the Berny method within the Gaussian 03 software package. This is attributed to the fact that the values obtained by these methods belong to the isolated molecule in the gas-phase whereas the experimental and the full potential linear augmented plane wave method values are attributed to the molecule in the solid state.
机译：从Wang等人获得的3-苯基氨基-4-苯基-1,2,4-三唑-5-硫酮化合物的X射线衍射数据开始。 [Molecules，2009，14，608]，我们使用密度泛函理论中的全势线性增强平面波方法以及Perdew的广义梯度逼近（GGA），通过最小化作用在原子上的力来优化原子位置，伯克和Ernzerhof（PBE）的交换相关潜力。此外，对于电子能带结构和间隙的计算，已采用了恩格尔-沃斯科（EV-GGA）方案。完整的电势计算表明，价带最大值（VBM）位于布里渊区的Γ点，导带最小值（CBM）位于布里渊区的Z点，导致间接能隙为3.1 eV。上部VBM主要由S-p状态形成，而下部CB主要具有C-p状态特征。因此，高价带中的S-p状态和低导带中的C-p状态对能带隙有重大影响。我们对状态的部分密度进行了分析，从而提供了有关杂交和状态轨道特性的有用信息。我们已经计算出了键长和键角，并且与实验数据相比，通过高斯03的伯尼方法在B3LYP / 6-311G **和PBE1PBE / 6-311G **理论水平上的密度泛函理论计算得出的结果更加吻合软件包。这归因于以下事实：通过这些方法获得的值属于气相中的分离的分子，而实验性和全势线性增强平面波方法的值均属于固态的分子。

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