Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons
We report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was report...
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2024-10-01
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| author | Vadym Borysiuk Iakov A. Lyashenko Valentin L. Popov |
| author_facet | Vadym Borysiuk Iakov A. Lyashenko Valentin L. Popov |
| author_sort | Vadym Borysiuk |
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| description | We report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was reported that within molecular dynamics simulations, Ti<sub>4</sub>C<sub>3</sub> MXene nanoribbons demonstrated higher resistance to bending deformation than thinner Ti<sub>2</sub>C MXene and other two-dimensional materials, such as graphene and molybdenum disulfide. Here, we apply a similar method to that used in a previous study to investigate the behavior of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> nanoribbon under bending deformation, in comparison to the Ti<sub>4</sub>C<sub>3</sub> sample that has a similar structure. Our calculations show that Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> is characterized by higher bending rigidity at <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>D</mi><mrow><msub><mrow><mi>Ti</mi></mrow><mn>2</mn></msub><msub><mrow><mi>Mo</mi></mrow><mn>2</mn></msub><msub><mi mathvariant="normal">C</mi><mn>3</mn></msub></mrow></msub><mo>≈</mo><mn>92.15</mn></mrow></semantics></math></inline-formula> eV than monometallic Ti<sub>4</sub>C<sub>3</sub> nanoribbon at <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>D</mi><mrow><msub><mrow><mi>Ti</mi></mrow><mn>4</mn></msub><msub><mi mathvariant="normal">C</mi><mn>3</mn></msub></mrow></msub><mo>≈</mo><mn>72.01</mn></mrow></semantics></math></inline-formula> eV, which has a similar thickness. Moreover, approximately the same magnitude of critical central deflection of the nanoribbon before fracture was observed for both Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> samples, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>w</mi><mi>c</mi></msub><mo>≈</mo><mn>1.7</mn></mrow></semantics></math></inline-formula> nm, while Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> MXene is characterized by almost two times higher critical value of related external force. |
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| spelling | doaj-art-b1e9ea920c7f4286bc4a10a4ededc06f2025-08-20T02:16:54ZengMDPI AGMolecules1420-30492024-10-012919466810.3390/molecules29194668Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) NanoribbonsVadym Borysiuk0Iakov A. Lyashenko1Valentin L. Popov2Department of System Dynamics and Friction Physics, Institute of Mechanics, Technische Universität Berlin, 10623 Berlin, GermanyDepartment of System Dynamics and Friction Physics, Institute of Mechanics, Technische Universität Berlin, 10623 Berlin, GermanyDepartment of System Dynamics and Friction Physics, Institute of Mechanics, Technische Universität Berlin, 10623 Berlin, GermanyWe report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was reported that within molecular dynamics simulations, Ti<sub>4</sub>C<sub>3</sub> MXene nanoribbons demonstrated higher resistance to bending deformation than thinner Ti<sub>2</sub>C MXene and other two-dimensional materials, such as graphene and molybdenum disulfide. Here, we apply a similar method to that used in a previous study to investigate the behavior of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> nanoribbon under bending deformation, in comparison to the Ti<sub>4</sub>C<sub>3</sub> sample that has a similar structure. Our calculations show that Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> is characterized by higher bending rigidity at <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>D</mi><mrow><msub><mrow><mi>Ti</mi></mrow><mn>2</mn></msub><msub><mrow><mi>Mo</mi></mrow><mn>2</mn></msub><msub><mi mathvariant="normal">C</mi><mn>3</mn></msub></mrow></msub><mo>≈</mo><mn>92.15</mn></mrow></semantics></math></inline-formula> eV than monometallic Ti<sub>4</sub>C<sub>3</sub> nanoribbon at <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>D</mi><mrow><msub><mrow><mi>Ti</mi></mrow><mn>4</mn></msub><msub><mi mathvariant="normal">C</mi><mn>3</mn></msub></mrow></msub><mo>≈</mo><mn>72.01</mn></mrow></semantics></math></inline-formula> eV, which has a similar thickness. Moreover, approximately the same magnitude of critical central deflection of the nanoribbon before fracture was observed for both Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> samples, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>w</mi><mi>c</mi></msub><mo>≈</mo><mn>1.7</mn></mrow></semantics></math></inline-formula> nm, while Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> MXene is characterized by almost two times higher critical value of related external force.https://www.mdpi.com/1420-3049/29/19/4668molecular dynamics2D materialsMXenesdouble transition metal carbidesnanoribbonbending rigidity |
| spellingShingle | Vadym Borysiuk Iakov A. Lyashenko Valentin L. Popov Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons Molecules molecular dynamics 2D materials MXenes double transition metal carbides nanoribbon bending rigidity |
| title | Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons |
| title_full | Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons |
| title_fullStr | Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons |
| title_full_unstemmed | Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons |
| title_short | Molecular Dynamics Study of Bending Deformation of Mo<sub>2</sub>Ti<sub>2</sub>C<sub>3</sub> and Ti<sub>4</sub>C<sub>3</sub> (MXenes) Nanoribbons |
| title_sort | molecular dynamics study of bending deformation of mo sub 2 sub ti sub 2 sub c sub 3 sub and ti sub 4 sub c sub 3 sub mxenes nanoribbons |
| topic | molecular dynamics 2D materials MXenes double transition metal carbides nanoribbon bending rigidity |
| url | https://www.mdpi.com/1420-3049/29/19/4668 |
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