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题名: Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues
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
刊名: RSC ADVANCES
发表日期: 2016
卷: 6, 期:55, 页:49505-49516
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35753
Appears in Collections:工程塑料实验室_期刊论文

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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
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