Molecular topological indices-based analysis of thermodynamic properties of graphitic carbon nitride
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Molecular topological indices-based analysis of thermodynamic properties of graphitic carbon nitride Dongming Zhao1,a , Muhammad Kamran Siddiqui2,b , Sana Javed2,c , Lubna Sherin3,d , Farah Kausar3,e 1 School of Automation, Wuhan University of Technology, Wuhan 430070, China 2 Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Islamabad 54000,
Pakistan
3 Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Islamabad 54000, Pakistan
Received: 5 November 2020 / Accepted: 19 November 2020 © Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Graphitic carbon nitride (g-C3 N4 ) has become a new interdisciplinary research hot spot due to its metal-free and visible-light-responsive nature along with alluring electronic band structure and high physicochemical stability. This fascinating semiconductor conjugated polymer is considered a feasible material for harvesting clean and inexhaustible solar energy in the field of environmental remediation and energy applications. Chemical graph theory plays an important role in modeling and designing the chemical structure of complex compounds. The molecular topological indices are the numerical invariants of a molecular graph and are very useful for predicting the reactivity of respective compound. In this paper, we studied the chemical graph of crystalline graphitic carbon nitride, i.e., (g-C3 N4 ), via degree-based topological indices such as general Randic index, atom bond connectivity index, geometric arithmetic index and Zagreb-type indices. Curve fitting between the calculated thermodynamic properties and topological indices was done together with the numerical and graphical representation of computed results. This mathematical framework of graphitic carbon nitride based on topological indices presents a comprehensive picture of potentially valuable thermodynamic properties such as entropy and enthalpy which could be useful in structural modification of (g-C3 N4 ) for specific application. 1 Introduction Graphitic carbon nitrides ((g-C3 N4 )) are a class of 2D polymeric materials mainly composed of carbon and nitrogen atoms. It is stable structure comprising of triazine or tris-s-triazine building blocks having alternate sp 2 hybridized C and N atoms [1]. The atoms are organized in such a fashion that the three nearest N atoms are bound to each C atom, while two N atoms form bonds with three adjacent atoms of C, see Fig. 1. The characteristic composition of
a e-mail: [email protected] b e-mail: [email protected] c e-mail: [email protected] (corresponding author) d e-mail: [email protected] e e-mail: [email protected]
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Fig. 1 a Triazine and b tri-s-triazine (heptazine) structures of (g-C3 N4 ) [3,4]
(g-C3 N4 ) has a high content of N pyridinic cavities uniformly distributed, so-called nitrogen pots of six lone-pair electrons of nitrogen, which are perfect metal, coordin
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