On the topological descriptors and structural analysis of cerium oxide nanostructures
Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical...
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| Published in | Chemical papers Vol. 77; no. 5; pp. 2917 - 2922 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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01.05.2023
Springer Nature B.V |
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| Abstract | Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical and chemical properties of any molecular structure. In this paper, we computed some novel topological descriptors viz. Modified version of the Second Zagreb index, Hyper index, Randić index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures (
CeO
2
[
α
,
β
,
γ
]
) with
α
×
β
unit cell and
γ
layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under study
CeO
2
[
α
,
β
,
γ
]
. |
|---|---|
| AbstractList | Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical and chemical properties of any molecular structure. In this paper, we computed some novel topological descriptors viz. Modified version of the Second Zagreb index, Hyper index, Randić index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures (CeO2[α,β,γ]) with α×β unit cell and γ layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under studyCeO2[α,β,γ]. Chemical graph theory (CGT) is a field of mathematical chemistry focused on the study of molecules by applying classic graph theory. CGT studies molecules as graphs in which atoms are assumed to be vertices and bonds are taken as edges of graphs. In CGT, topological descriptors predict the physical and chemical properties of any molecular structure. In this paper, we computed some novel topological descriptors viz. Modified version of the Second Zagreb index, Hyper index, Randić index, Modified version of the Forgotten topological index and redefined third Zagreb index for cerium oxide nanostructures ( CeO 2 [ α , β , γ ] ) with α × β unit cell and γ layers. Based on the derived formulas, we compared the numerical results and physio-chemical properties of the under study CeO 2 [ α , β , γ ] . |
| Author | Ali, Mubashir Zaman, Shahid Ullah, Asad Shahzadi, Tayyba Jalani, Mehwish |
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| Cites_doi | 10.1016/j.amc.2016.01.041 10.1155/2022/5915740 10.1016/S0965-9773(99)00027-6 10.1016/S1093-3263(01)00101-2 10.1155/2021/9082320 10.1016/j.arabjc.2020.05.021 10.1002/qua.26854 10.1007/s10876-021-01984-y 10.1021/ac200697y 10.1515/mgmc-2021-0015 10.1007/s00894-022-05201-z 10.7494/OpMath.2013.33.1.191 10.1016/j.arabjc.2021.103567 10.1016/j.asej.2021.101672 10.1007/s12190-020-01489-3 10.1002/qua.26334 10.1080/03081087.2020.1749224 10.1021/ja00856a001 10.26493/1855-3974.15.895 |
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| Copyright | Institute of Chemistry, Slovak Academy of Sciences 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| SubjectTerms | Apexes Biochemistry Biotechnology Cerium oxides Chemical properties Chemistry Chemistry and Materials Science Chemistry/Food Science Graph theory Graphs Industrial Chemistry/Chemical Engineering Materials Science Medicinal Chemistry Molecular structure Nanostructure Original Paper Structural analysis Topology Unit cell |
| Title | On the topological descriptors and structural analysis of cerium oxide nanostructures |
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