Trung Vu Quoc, La Trieu Duong, Van Duong Quoc, Tuan Tran Quoc, Dung Nguyen Trong, Stefan Talu
{"title":"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。","authors":"Trung Vu Quoc, La Trieu Duong, Van Duong Quoc, Tuan Tran Quoc, Dung Nguyen Trong, Stefan Talu","doi":"10.1080/15685551.2021.1877431","DOIUrl":null,"url":null,"abstract":"<p><p>Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E<sub>g</sub>) of C<sub>13</sub>H<sub>8</sub>OS-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<sub>tot</sub> = -121,794 eV to E<sub>tot</sub> = -202,859 eV, and the energy band gap decreases from E<sub>g</sub> = 2.001 eV to E<sub>g</sub> = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.</p>","PeriodicalId":11170,"journal":{"name":"Designed Monomers and Polymers","volume":"24 1","pages":"53-62"},"PeriodicalIF":1.8000,"publicationDate":"2021-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7872542/pdf/","citationCount":"0","resultStr":"{\"title\":\"Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation.\",\"authors\":\"Trung Vu Quoc, La Trieu Duong, Van Duong Quoc, Tuan Tran Quoc, Dung Nguyen Trong, Stefan Talu\",\"doi\":\"10.1080/15685551.2021.1877431\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E<sub>g</sub>) of C<sub>13</sub>H<sub>8</sub>OS-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<sub>tot</sub> = -121,794 eV to E<sub>tot</sub> = -202,859 eV, and the energy band gap decreases from E<sub>g</sub> = 2.001 eV to E<sub>g</sub> = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.</p>\",\"PeriodicalId\":11170,\"journal\":{\"name\":\"Designed Monomers and Polymers\",\"volume\":\"24 1\",\"pages\":\"53-62\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2021-02-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7872542/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Designed Monomers and Polymers\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/15685551.2021.1877431\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Designed Monomers and Polymers","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/15685551.2021.1877431","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation.
Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (Eg) 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 Etot = -121,794 eV to Etot = -202,859 eV, and the energy band gap decreases from Eg = 2.001 eV to Eg = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.
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
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