Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues
文献类型：期刊论文
| 作者 | Karaush, Nataliya N.1; Bondarchuk, Sergey V.1; Baryshnikov, Gleb V.1,4; Minaeva, Valentina A.1; Sun, Wen-Hua2,3 ; Minaev, Boris F.1,2,3
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| 刊名 | RSC ADVANCES
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| 出版日期 | 2016 |
| 卷号 | 6期号:55页码:49505-49516 |
| 英文摘要 | In the present study, we calculated the electronic and spectral properties of the one- and two-dimensional carbon and boron nitride materials composed of four-, six- and eight-membered rings (the (4, 6, 6, 8) topology) on the basis of density functional theory, including the band structure analysis for the infinite structures. We found that biphenylene-based two-dimensional (2D) sheets and zigzag-type biphenylene-based one-dimensional (1D) ribbons exhibit a semi-metal character. At the same time, the armchair 1D biphenylene-based ribbons possess a narrow-band-gap structure, while boron nitride 2D sheets, 1D zigzag- and armchair-type ribbons exhibit a wide-band-gap semiconducting nature. Simple single-point calculations with a periodic boundary condition generally underestimate the band-gap values in comparison with band structure calculations accounting for the supercell optimization. But in the general case, both approaches provide a correct explanation of the band-gap value. In this work, we also performed for the first time computational modelling of a novel porous biphenylene-based wide-band-gap carbon allotrope, which demonstrated the complexation ability relative to metal atoms forming the metal-carbon intercalates. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35753]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | 1.Bohdan Khmelnytsky Natl Univ, UA-18031 Cherkassy, Ukraine 2.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 4.KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden |
| 推荐引用方式 GB/T 7714 | Karaush, Nataliya N.,Bondarchuk, Sergey V.,Baryshnikov, Gleb V.,et al. Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues[J]. RSC ADVANCES,2016,6(55):49505-49516. |
| APA | Karaush, Nataliya N.,Bondarchuk, Sergey V.,Baryshnikov, Gleb V.,Minaeva, Valentina A.,Sun, Wen-Hua,&Minaev, Boris F..(2016).Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues.RSC ADVANCES,6(55),49505-49516. |
| MLA | Karaush, Nataliya N.,et al."Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues".RSC ADVANCES 6.55(2016):49505-49516. |
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来源：化学研究所
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