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

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2024-05-21 DOI:10.1134/s0022476624040176

Yu. N. Zhuravlev

引用次数: 0

Abstract

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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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

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.