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Updated: Jun 23, 2025

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识别DFT缺口是否来自正确的原因或错误取消的一种方法:铜化物的情况

Jiale Shen1, Haitao Liu2,3, Yuanchang Li1

  • 1Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China.

The Journal of chemical physics
|June 24, 2024
PubMed
概括

研究人员解决了铜素化物 (Cu2X) 中零差距的难题. 通过纠正原子轨道分裂,他们准确地预测了实验带间隙,澄清了电子性质.

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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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