Relativistic topological molecular descriptors of metal trihalides

Computation of Mostar index for some graph operations

“…Consequently, the Mostar index explained here can assist as a valuable tool in expanding quantum estimations and other reactivity and electronic‐based descriptors determinable from quantum calculations. For more details, we refer the interested readers to [34–40, 59, 60, 67].…”

“…Arockiaraj et al discuss the results related to weighted Mostar indices of some chemical structures in Reference [4]. For more recent work we refer the interested reader to [34–40]. Mostar index is also seemed to be brought into practical action in complex networks other than that in chemistry, as the procedure of quantifying of peripherality might also be used to determine the various measures of centrality that beneficial in the research of these networks.…”

Computation of Vertex-Edge Degree Based Topological Descriptors for Metal Trihalides Network

“…Recently, 2D graphene materials have gotten impressive consideration inferable from their novel electrical, thermal and mechanical properties [1]- [3]. Animated by such scans for novel 2D materials, a few investigation have been done on other two dimensional novel materials with surprising electrical, attractive and topological properties, for example, hexagonal boron nitride, progress metal dichalcogenides, transition metal and heavy main fundamental gathering trihalides with uncommon Dirac half-metallicity, novel topological spintronic properties emerging from enormous spinorbit coupling of heavy particles and inalienable charge [4]- [11]. Also these 2D materials find different applications in various regions for example, optoelectronics, spintronics, room temperature radiation finders, chemical and biological sensors, supercapacitors, etc., [12]- [17] attributable to their wide band holes, stoping force, strange attractive properties emerging from open-shell d orbitals and spinorbit coupling all of which add to their novel properties and upgraded usefulness [4].…”

“…Animated by such scans for novel 2D materials, a few investigation have been done on other two dimensional novel materials with surprising electrical, attractive and topological properties, for example, hexagonal boron nitride, progress metal dichalcogenides, transition metal and heavy main fundamental gathering trihalides with uncommon Dirac half-metallicity, novel topological spintronic properties emerging from enormous spinorbit coupling of heavy particles and inalienable charge [4]- [11]. Also these 2D materials find different applications in various regions for example, optoelectronics, spintronics, room temperature radiation finders, chemical and biological sensors, supercapacitors, etc., [12]- [17] attributable to their wide band holes, stoping force, strange attractive properties emerging from open-shell d orbitals and spinorbit coupling all of which add to their novel properties and upgraded usefulness [4]. Dissimilar to the restrictions of 2D graphene for example, inadmissible band holes and too enormous a gap in boron nitride [18] the heavier progress metal and bismuth halides with layered structures show wanted band holes, attractive properties and Curie temperatures that are appropriate for a few down to earth applications.…”

Relativistic structural characterization of molybdenum and tungsten disulfide materials

“…Although a graph theoretical model only depicts the underlying topology of the materials and not the chemical or quantum features, very little progress (see Dobrowolski [ 29 ] ) has been made to integrate topological descriptors into chemistry‐specific features such as electronic features, especially for materials containing very heavy atoms. Recently, a relativistic topological model was proposed [ 30 ] by incorporating relativistic quantum chemical structural parameters through weights assigned to each vertex and edge of the 2D network. In the current study, we employ the relativistic structural descriptors to characterize 2D TMDs using relativistically strength‐weighted graphs.…”