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Updated: Jul 29, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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结合DFT-D3计算和实验研究g-C3N4:对结构,光学和振动属性的新见解

Paolo Negro1, Federico Cesano1, Silvia Casassa1

  • 1Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces) Interdepartmental Centre, University of Torino & INSTM-UdR Torino, Via P. Giuria 7, 10125 Torino, Italy.

Materials (Basel, Switzerland)
|May 27, 2023
PubMed
概括

石墨碳化物 (g-C3N4) 显示出作为一种无金属光催化剂的前景. 这项研究澄清了其结构,揭示了高度凝结的g-C3N4和较少凝结的西瓜状框架的混合,有助于未来的材料设计.

关键词:
在 DFT-D3 计算过程中,石墨碳化物 石墨碳化物瓜子的多态结构是多态的.它们具有光学特性.结构和形态特性结构和形态特性.振动属性 振动属性

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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.
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