Relativistic structural characterization of molybdenum and tungsten disulfide materials

Abstract

The advent of two‐dimensional transition metal dichalcogenides has triggered an interest in exploring a new class of high‐performance materials with intriguing physicochemical attributes. Molybdenum and tungsten disulfides have attracted significant attention due to surface excitons and trions and the large spin‐orbit effects of these compounds. Moreover, WS2is especially intriguing due to large relativistic effects, which result in bound excitons at the edge and biexciton formation in the bilayers. Hence, we present a relativistic topological model for the characterization of these two types of metal disulfides. We have employed relativistically weighted graph‐theoretical methods for obtaining structural descriptors of these compounds through the inclusion of different shapes on the boundaries and employing the topological cut techniques.

General cut method for computing Szeged‐like topological indices with applications to molecular graphs

“…As already mentioned, a cut method was applied on various Szeged-like topological indices. For example, see recent papers on Szeged indices [27], weighted Szeged and PI indices [29], Mostar indices and weighted Mostar indices [30][31][32], and different distance-based topological indices [33][34][35]. In this paper, we greatly generalize these results by introducing the concept of a general Szeged-like topological index, which includes all the mentioned indices and also infinitely many other topological indices that can be defined in a similar way.…”

Second Zagreb and Sigma Indices of Semi and Total Transformations of Graphs

“…e various expressions for the Zagreb and sigma topological indices computed here can be extremely useful in the thermodynamic properties such as the heat of formation and entropy for the structure-property predictions of the transformation of molecular materials when combined with total and semitype transformations. Since the enumeration and construction of different structures under given specific constraints have found potential applications in drug discovery via topological indices [40,41], it can help the chemists by reducing the number of potential drug compounds that need to be experimentally considered. We computed expressions based on the degree measures of the given graph, and hence it can be con- T 1++ (G)…”

General cut method for computing Szeged-like topological indices with applications to molecular graphs

“…As already mentioned, a cut method was applied on various Szeged-like topological indices. For example, see recent papers on Szeged indices [31], weighted Szeged and PI indices [39], Mostar indices and weighted Mostar indices [4,5,38], and different distancebased topological indices [3,6,7]. In this paper, we greatly generalize these results by introducing the concept of a general Szeged-like topological index, which includes all the mentioned indices and also infinitely many other topological indices that can be defined in a similar way.…”