Topological characterizations of crystal cubic carbon structures
| Autor: | Aqsa Sattar, Muhammad Javaid |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Canadian Journal of Chemistry. 100:828-839 |
| ISSN: | 1480-3291 0008-4042 |
| DOI: | 10.1139/cjc-2022-0087 |
| Popis: | Graph theory (GT) serves as a mathematical foundation that helps us to manipulate, develop, analyze, and comprehend the chemical networks or structures and their characteristics. Molecular graph is a graph made up of vertices (atoms) and edges (chemical bonds between atoms). Chemical GT applied geometrical and combinatorial GT to model the important chemical structures of chemistry. Chemical GT has a wide range of uses in the study of chemical structures. The examination and manipulation of chemical structural information is made feasible by utilizing the numerical graph invariants. A graph invariant or a topological index (TI) is a numerical measure of a chemical compound that is capable of describing the properties of chemical compounds, such as melting point, freezing point, density, pressure, tension, and temperature. In this article, we compute connection-based Zagreb indices (CBZIs), namely first CBZI, second CBZI, modified first CBZI, modified second CBZI, and modified third CBZI for one of the significant types of molecular structure named as crystal cubic carbon structure, which is the most important allotrope of carbon atom. Moreover, to examine the superiority and authenticity of our computed TIs, we compare the calculated values of these ZIs for crystal cubic carbon structure with each other. This comparison enables us to check which CBZI is more authentic and superior to predict the physical and chemical properties of crystal cubic carbon structure. |
| Databáze: | OpenAIRE |
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