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  1. Article ; Online: Formation of carbon propeller-like molecules from starphenes under electron irradiation.

    Matsokin, Nikita A / Sinitsa, Alexander S / Polynskaya, Yulia G / Lebedeva, Irina V / Knizhnik, Andrey A / Popov, Andrey M

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 40, Page(s) 27027–27033

    Abstract: Formation of carbon propeller-like molecules (CPLMs) from starphenes on a graphene substrate under electron irradiation with about 100% yield is observed in molecular dynamics simulations using the REBO-1990EVC_CH potential and CompuTEM algorithm. A CPLM ...

    Abstract Formation of carbon propeller-like molecules (CPLMs) from starphenes on a graphene substrate under electron irradiation with about 100% yield is observed in molecular dynamics simulations using the REBO-1990EVC_CH potential and CompuTEM algorithm. A CPLM consists of three carbon atomic chains connected to the central hexagon and is formed as a result of the spontaneous breaking of bonds between zigzag atomic rows in starphene arms after hydrogen removal by electron impacts. In the absence of the substrate, the CPLM yield is slightly decreased due to sticking between forming chains, while the formation time is increased threefold. The increase of the kinetic electron energy from 45 to 80 keV has no effect on the CPLM formation. Density functional theory (DFT) calculations performed show the stability of CPLMs with respect to the formation of new bonds between carbon atoms in the chains. DFT calculations using the accurate hybrid B3LYP functional provide an insight into the electronic structure of these new molecules.
    Language English
    Publishing date 2023-10-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp03611a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: First-principles investigation of interaction between the atomic oxygen species and carbon nanostructures

    Polynskaya, Yulia G. / Matsokin, Nikita A. / Sinitsa, Alexander S. / Knizhnik, Andrey A. / Potapkin, Boris V.

    Carbon trends. 2022 Oct., v. 9

    2022  

    Abstract: In this work we perform a systematic theoretical study of oxidation process of different carbon nanomaterials by atomic oxygen. In order to understand the atomistic mechanism of interaction between atomic oxygen and carbon nanostructures and to explain ... ...

    Abstract In this work we perform a systematic theoretical study of oxidation process of different carbon nanomaterials by atomic oxygen. In order to understand the atomistic mechanism of interaction between atomic oxygen and carbon nanostructures and to explain experimental results on their oxygen treatment, first-principles calculations were performed. Influence of spin state of the atomic oxygen on its interaction with different carbon nanostructures (finite size graphene flake, carbon nanotube, fullerene, diamondoid) was investigated. We found that the structure and stability of the adsorption complexes are determined by the oxygen spin state and depend on the carbon nanostructure morphology and hybridization. The atomistic mechanisms of chemical transformations driven by high local oxygen coverage, such as CO/CO₂ desorption and graphene unzipping, were investigated. Calculated barriers of CO₂ desorption allow to explain experimental data on thermal reduction of the oxidized carbon structures. In case of graphene, competition between channels resulting in CO₂ desorption and plane unzipping was observed. We found that for the temperatures ~400 K and lower unzipping process is favorable, since CO₂ desorption precursor formation proceeds through higher activation barrier (1.3 eV) and requires temperatures above 450 K.
    Keywords adsorption ; carbon dioxide ; carbon nanotubes ; desorption ; fullerene ; graphene ; hybridization ; oxidation ; oxygen
    Language English
    Dates of publication 2022-10
    Publishing place Elsevier Ltd
    Document type Article
    ISSN 2667-0569
    DOI 10.1016/j.cartre.2022.100201
    Database NAL-Catalogue (AGRICOLA)

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  3. Article ; Online: Synthesis and catalytic performance of nickel phosphinite pincer complexes in deoxygenative hydroboration of amides.

    Adilkhanova, Aziza / Frolova, Valeriya F / Yessengazin, Azamat / Öztopçu, Özgür / Gudun, Kristina A / Segizbayev, Medet / Matsokin, Nikita A / Dmitrienko, Anton / Pilkington, Melanie / Khalimon, Andrey Y

    Dalton transactions (Cambridge, England : 2003)

    2023  Volume 52, Issue 9, Page(s) 2872–2886

    Abstract: A series of imino- ... ...

    Abstract A series of imino-POCN
    Language English
    Publishing date 2023-02-28
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d2dt03801c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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