双磷酸盐 MCdPO4（M：Li、Na、Rb、Cs）的结构、电子和振动特性的 Ab Initio 研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-05-21 DOI:10.1134/S0022476624040176

Yu. N. Zhuravlev

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引用次数: 0

摘要

摘要利用密度泛函理论和哈特里-福克方法研究了磷酸盐 LiCdPO4、NaCdPO4、RbCdPO4 和 CsCdPO4 的结构、电子和振动性质，使用的是 LCAO 基集下的 CRYSTAL17 代码以及梯度 PBE、PBEsol 和混合 PBE0、PBEsol0 函数。结果表明，晶体结构包含由[CdO6]八面体和[PO4]四面体组成的无限之字链，这些八面体和四面体中含有碱金属原子。通过正常长波模式的高斯展宽，计算出了红外吸收和拉曼光谱。光谱带数量、极化和强度的差异与晶体的不同对称空间群有关。

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Ab Initio Studies of the Structures, Electronic and Vibrational Properties of Double Phosphates MCdPO4 (M: Li, Na, Rb, Cs)

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Ab Initio Studies of the Structures, Electronic and Vibrational Properties of Double Phosphates MCdPO4 (M: Li, Na, Rb, Cs)

Structural, electronic, and vibrational properties of phosphates LiCdPO₄, NaCdPO₄, RbCdPO₄, CsCdPO₄ are studied by density functional theory and Hartree–Fock methods using the CRYSTAL17 code in the LCAO basis set with gradient PBE, PBEsol and hybrid PBE0, PBEsol0 functionals. It is shown that the crystal structures contain infinite zigzag chains consisting of [CdO₆] octahedra and [PO₄] tetrahedra inside which there are alkali metal atoms. By the Gaussian broadening of normal long-wave modes IR absorption and Raman spectra are calculated. Differences in the number of spectral bands, their polarization and intensities are related to different symmetry space groups of the crystals.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.