A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane
It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix. One of the most important, promising and available metals as a matrix for such modification is aluminum. However, at the interface between the...
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Chuiko Institute of Surface Chemistry of NAS of Ukraine
2022-12-01
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| Series: | Хімія, фізика та технологія поверхні |
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| Online Access: | https://cpts.com.ua/index.php/cpts/article/view/642 |
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| author | E. M. Demianenko M. I. Terets L. M. Ushakova S. V. Zhuravskyi Yu. I. Sementsov V. V. Lobanov O. V. Filonenko V. S. Kuts A. G. Grebenyuk M. T. Kartel |
| author_facet | E. M. Demianenko M. I. Terets L. M. Ushakova S. V. Zhuravskyi Yu. I. Sementsov V. V. Lobanov O. V. Filonenko V. S. Kuts A. G. Grebenyuk M. T. Kartel |
| author_sort | E. M. Demianenko |
| collection | DOAJ |
| description |
It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix. One of the most important, promising and available metals as a matrix for such modification is aluminum. However, at the interface between the carbon material and Al, aluminum carbides of different composition are formed, which are brittle and have the main disadvantage - solubility in water. Therefore, the appearance of aluminum carbide is a serious problem, since it contributes to the formation of defects, which, when the composite is deformed, leads to cracking of the composite due to the presence of microneedles. In this regard, in order to predict the features of the interaction of aluminum itself with the surface of carbon nanomaterials, it is advisable to model such processes using quantum chemistry methods.
The aim of the work was to reveal the effect of temperature on the chemical interaction of aluminum clusters with native, boron-, silicon-, and nitrogen-containing graphene-like planes (GLP).
All the calculated by three methods (B3LYP/6-31G(d,p), MP2/6-31G(d,p) and PВЕ0/6-31G(d,p)) values of the dependence of the Gibbs free energy on temperature for different cluster sizes of aluminum and graphene-like clusters are the highest for native graphene-like planes. In all cases, the values of the Gibbs free energy increase with temperature.
The lowest values of the temperature dependence of the Gibbs free energy vary as dependent on the size of the reactant models and research methods, this is especially characteristic of the presence of boron and silicon atoms in the graphene-like clusters.
Therefore, the absence of heteroatoms in the composition of the nanocarbon matrix contributes to the fact that aluminum carbide islands should not be formed in the carbon-containing nanocomposite with aluminum, which negatively affects the physical and chemical characteristics of the resulting nanocomposite.
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| format | Article |
| id | doaj-art-f7e34d06d6fd46e3a6fe1d436c2aeffc |
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| issn | 2079-1704 2518-1238 |
| language | English |
| publishDate | 2022-12-01 |
| publisher | Chuiko Institute of Surface Chemistry of NAS of Ukraine |
| record_format | Article |
| series | Хімія, фізика та технологія поверхні |
| spelling | doaj-art-f7e34d06d6fd46e3a6fe1d436c2aeffc2025-07-22T18:24:28ZengChuiko Institute of Surface Chemistry of NAS of UkraineХімія, фізика та технологія поверхні2079-17042518-12382022-12-0113410.15407/hftp13.04.391A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like planeE. M. Demianenko0M. I. Terets1L. M. Ushakova2S. V. Zhuravskyi3Yu. I. Sementsov4V. V. Lobanov5O. V. Filonenko6V. S. Kuts7A. G. Grebenyuk8M. T. Kartel9Chuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine / Ningbo University of TechnologyChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of UkraineChuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine / Ningbo University of Technology It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix. One of the most important, promising and available metals as a matrix for such modification is aluminum. However, at the interface between the carbon material and Al, aluminum carbides of different composition are formed, which are brittle and have the main disadvantage - solubility in water. Therefore, the appearance of aluminum carbide is a serious problem, since it contributes to the formation of defects, which, when the composite is deformed, leads to cracking of the composite due to the presence of microneedles. In this regard, in order to predict the features of the interaction of aluminum itself with the surface of carbon nanomaterials, it is advisable to model such processes using quantum chemistry methods. The aim of the work was to reveal the effect of temperature on the chemical interaction of aluminum clusters with native, boron-, silicon-, and nitrogen-containing graphene-like planes (GLP). All the calculated by three methods (B3LYP/6-31G(d,p), MP2/6-31G(d,p) and PВЕ0/6-31G(d,p)) values of the dependence of the Gibbs free energy on temperature for different cluster sizes of aluminum and graphene-like clusters are the highest for native graphene-like planes. In all cases, the values of the Gibbs free energy increase with temperature. The lowest values of the temperature dependence of the Gibbs free energy vary as dependent on the size of the reactant models and research methods, this is especially characteristic of the presence of boron and silicon atoms in the graphene-like clusters. Therefore, the absence of heteroatoms in the composition of the nanocarbon matrix contributes to the fact that aluminum carbide islands should not be formed in the carbon-containing nanocomposite with aluminum, which negatively affects the physical and chemical characteristics of the resulting nanocomposite. https://cpts.com.ua/index.php/cpts/article/view/642graphene-like planecoronenealuminum nanoclustersdensity functional theory methodcluster approximationaluminum carbide |
| spellingShingle | E. M. Demianenko M. I. Terets L. M. Ushakova S. V. Zhuravskyi Yu. I. Sementsov V. V. Lobanov O. V. Filonenko V. S. Kuts A. G. Grebenyuk M. T. Kartel A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane Хімія, фізика та технологія поверхні graphene-like plane coronene aluminum nanoclusters density functional theory method cluster approximation aluminum carbide |
| title | A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane |
| title_full | A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane |
| title_fullStr | A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane |
| title_full_unstemmed | A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane |
| title_short | A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane |
| title_sort | theoretical study on the effect of heteroatoms n b si on the interaction of aluminum clusters with a carbon graphene like plane |
| topic | graphene-like plane coronene aluminum nanoclusters density functional theory method cluster approximation aluminum carbide |
| url | https://cpts.com.ua/index.php/cpts/article/view/642 |
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