Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation.

IF 1.8 4区化学 Q3 POLYMER SCIENCE

Designed Monomers and Polymers Pub Date : 2021-02-02 DOI:10.1080/15685551.2021.1877431

Trung Vu Quoc, La Trieu Duong, Van Duong Quoc, Tuan Tran Quoc, Dung Nguyen Trong, Stefan Talu

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Abstract

Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E_g) of C₁₃H₈OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E_tot = -121,794 eV to E_tot = -202,859 eV, and the energy band gap decreases from E_g = 2.001 eV to E_g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

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掺杂 H、Br、Cu、Kr、Ge、As 和 Fe 对聚 C13H8OS-X 结构特征和带隙的影响：DFT 计算。

通过计算部分状态密度（PDOS）和材料工作室（MS）软件的 DOS 包，研究了 C13H8OS-X 的形状、晶格常数、键长、每个晶胞的总能量和能带隙（Eg）等结构特征。计算表明，原子间的键长和键角变化不大，C-C 为 1.316 Å 至 1.514 Å，C-O 为 1.211 Å，C-H 为 1.077 Å 至 1.105 Å；C-C 的第一圆键角从 118.883°变为 121.107°，H-C-C 的第一圆键角从 117.199°变为 122.635°，C-C-O 的第一圆键角从 119.554°变为 123.147°，C-C-H 的第一圆键角从 109.956°变为 117.537°。当 C13H8OS-X 按-Br、-Cu、-Kr、-Ge、-As 和-Fe 的顺序掺杂时，原子间的键长和键角的值几乎保持不变。特别是 C-X 链节，其数值变化很大，分别为 1.876、1.909、10.675、2.025、2.016、2.014 Å；总能量从 Etot =-121,794 eV 变化到 Etot =-202,859 eV，能带隙从 Eg = 2.001 eV 减小到 Eg = 0.915 eV。所获得的结果非常有用，为今后的实验研究奠定了基础。

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来源期刊

Designed Monomers and Polymers 化学-高分子科学

CiteScore

3.30

自引率

0.00%

发文量

审稿时长

2.1 months

期刊介绍： Designed Monomers and Polymers ( DMP) publishes prompt peer-reviewed papers and short topical reviews on all areas of macromolecular design and applications. Emphasis is placed on the preparations of new monomers, including characterization and applications. Experiments should be presented in sufficient detail (including specific observations, precautionary notes, use of new materials, techniques, and their possible problems) that they could be reproduced by any researcher wishing to repeat the work. The journal also includes macromolecular design of polymeric materials (such as polymeric biomaterials, biomedical polymers, etc.) with medical applications. DMP provides an interface between organic and polymer chemistries and aims to bridge the gap between monomer synthesis and the design of new polymers. Submssions are invited in the areas including, but not limited to: -macromolecular science, initiators, macroinitiators for macromolecular design -kinetics, mechanism and modelling aspects of polymerization -new methods of synthesis of known monomers -new monomers (must show evidence for polymerization, e.g. polycondensation, sequential combination, oxidative coupling, radiation, plasma polymerization) -functional prepolymers of various architectures such as hyperbranched polymers, telechelic polymers, macromonomers, or dendrimers -new polymeric materials with biomedical applications