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adf:nexafs_xanes [2018/03/14 09:09] – [教程] liu.jun | adf:nexafs_xanes [2020/12/02 16:44] – [优化$CH_2O$基态结构] liu.jun | ||
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======X射线近边吸收光谱(XANES)、扩展X射线吸收精细结构谱(EXAFS)====== | ======X射线近边吸收光谱(XANES)、扩展X射线吸收精细结构谱(EXAFS)====== | ||
+ | |||
+ | =====Transition Potential方法(用于计算K边吸收)===== | ||
+ | 以$CH_2O$为例: | ||
+ | ====优化$CH_2O$基态结构==== | ||
+ | 参考:[[adf: | ||
+ | |||
+ | 优化结束后,可以在level中查看感兴趣的内层电子,例如A1不可约表示中的最低能级,也就是1 A1,实际上就是O原子的1s轨道。 | ||
+ | ====计算XANES的参数设置==== | ||
+ | 使用前面优化得到的结构。注意Main菜单(基态相关的设置)中,勾选了Unrestricted: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 保存并运行。这时候生成了*.t21文件,便于后面设置占据数。Model - Spin and Occupations这里读取了生成的*.t21文件,从而显示电子的占据情况,将要激发的电子,占据数从1修改为0.5: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | ADFinput > Properties > Excitations(UV/ | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 点击Select Excitations后面的…详细设置激发态: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 如上图设置,只计算-20~-19.5Hartree之间的占据电子(从后面的计算结果来看,这个范围的,实际上就是O原子1s电子中,占据0.5beta电子的轨道能级。用户可以先如上所示一样,去掉激发态的设置,计算一遍基态,得到占据0.5电子的那个能级的范围,之后将激发的范围设定在这个区域) | ||
+ | |||
+ | 提交任务。 | ||
+ | ====结果查看==== | ||
+ | ADF LOGO > Spectra可以看到 | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 最低的激发能是532.6eV,与[[http:// | ||
+ | |||
+ | <color green> | ||
+ | =====SOC-TDDFT方法(用于计算L边吸收)===== | ||
+ | 以$TiCl_4$为例 | ||
+ | ====优化$TiCl_4$基态结构==== | ||
+ | 基本设置,参考:[[adf: | ||
+ | |||
+ | 优化结束后,可以在level中查看感兴趣的内层电子,例如2 T2能级,实际上就是Ti的2P轨道(注意如下图中level图所示,其组分是1P: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | ====计算XANES的参数设置==== | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 类似地,ADF LOGO > Spectra可以看到吸收谱。默认会显示考虑SOC以及不考虑SOC两种情况的吸收谱,View - Show Curve,只保留*.t21 with perturbation(也就是考虑SOC的结果)的勾选: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | <color green> | ||
+ | =====参考材料===== | ||
+ | * [[https:// | ||
+ | * {{ : | ||
+ | * {{ : | ||
=====文献===== | =====文献===== | ||
* G. Fronzoni, R. De Francesco, and M. Stener, L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic time dependent density functional theory description with finite cluster model J. Chem. Phys., 137 2240308 (2012) | * G. Fronzoni, R. De Francesco, and M. Stener, L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic time dependent density functional theory description with finite cluster model J. Chem. Phys., 137 2240308 (2012) | ||
* G. Barcaro, L. Sementa, A. Fortunelli, and M. Stener, Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations, | * G. Barcaro, L. Sementa, A. Fortunelli, and M. Stener, Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations, | ||
* G. Fronzoni, G. Balducci, R. De Francesco, M. Romeo, and M. Stener, Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study J. Phys. Chem. C, 116 18910-18919 (2012). | * G. Fronzoni, G. Balducci, R. De Francesco, M. Romeo, and M. Stener, Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study J. Phys. Chem. C, 116 18910-18919 (2012). | ||
- | =====教程===== | ||
- | * [[https:// | ||
- | * [[https:// | ||
- | * [[https:// |