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  1. Article ; Online: On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study.

    Pereira, M L / da Cunha, W F / de Sousa, R T / Amvame Nze, G D / Galvão, D S / Ribeiro, L A

    Nanoscale

    2022  Volume 14, Issue 8, Page(s) 3200–3211

    Abstract: Recently, a new two-dimensional carbon allotrope named biphenylene network (BPN) was experimentally realized. The BPN structure consists of four-, six-, and eight-membered rings of ... ...

    Abstract Recently, a new two-dimensional carbon allotrope named biphenylene network (BPN) was experimentally realized. The BPN structure consists of four-, six-, and eight-membered rings of sp
    Language English
    Publishing date 2022-02-24
    Publishing country England
    Document type Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d1nr07959j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Dynamics and structural transformations of carbon onion-like structures under high-velocity impacts

    Pereira Júnior, M.L. / da Cunha, W.F. / de Sousa Junior, R.T. / Amvame Nze, G.D. / Galvão, D.S. / Ribeiro Júnior, L.A.

    Carbon. 2022 Apr. 15, v. 189

    2022  

    Abstract: Carbon nano-onions (CNO) are multilayered fullerenes. They exhibit good electrical conductivity and large surface area, being of interest for several optoelectronic applications. However, it is still an open question what synthesis routes can be used to ... ...

    Abstract Carbon nano-onions (CNO) are multilayered fullerenes. They exhibit good electrical conductivity and large surface area, being of interest for several optoelectronic applications. However, it is still an open question what synthesis routes can be used to convert them into diamonds. Here, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity impacts against a fixed and rigid substrate. The aim of this study is to propose a new synthesis route, based on the mechanical impact of CNO, that can be exploited in the conversion of onions to diamonds. Our results indicated three regimes formed after the CNO impact: slightly deformed CNO (quasi-elastic collision, below 2.0 km/s), collapsed CNO (inelastic collisions, between 3.0 and 5.0 km/s) forming a diamondoid-like core, and fragmented CNO yielding linear atomic carbon chains (above 5.0 km/s). We also discussed the dynamical reconfiguration of carbon-carbon bonds during the collision process. The impact of CNO yielded sp³-like bond types for all the used initial velocities. At intermediate velocities (between 3.0 and 5.0 km/s), the inelastic collision forms diamondoid-like cores by converting a substantial quantity of sp²-like bonds into sp³-like ones.
    Keywords electrical conductivity ; fullerene ; molecular dynamics ; surface area
    Language English
    Dates of publication 2022-0415
    Size p. 422-429.
    Publishing place Elsevier Ltd
    Document type Article
    ISSN 0008-6223
    DOI 10.1016/j.carbon.2021.12.064
    Database NAL-Catalogue (AGRICOLA)

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