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Stable [8]Annulene‐based hydrocarbons have gained significant attention recently for their potential applications in the development of responsive materials. These hydrocarbons consist of an eight‐membered carbon ring, which imparts them with exceptional stability and structural simplicity. In this study, we systematically replaced one or more carbon atoms at various positions within the dibenzo[a,e]cyclooctatetraenes (dbCOT) with nitrogen atoms and conducted a detailed theoretical investigation to comprehend their characteristics within the realm of single‐molecular electronics. Utilizing DFT, we systematically examined the structural features, energetics, and several electric and spectroscopic properties of original, reduced, and nitrogen‐substituted dbCOTs. The natural singlet dbCOT exhibits a symmetric tub‐shaped molecular structure, while the triplet configuration adopts a planar and symmetric structure, with the former demonstrating greater energetic stability. The substitutions of carbon with nitrogen atoms affect the structural symmetry in different forms, depending on the position and bonding properties of the nitrogen atoms. Most of the substituted configurations, in comparison to natural dbCOT, exhibit absorption of UV‐Vis radiation at longer wavelengths. The reduction in the HOMO‐LUMO gap results in enhanced electrical conductivity in substituted‐dbCOTs, potentially advantageous for technological applications. Notably, the spatial orientation of dbCOTs with respect to the leads exerts significant influence on the charge transfer process.
Stable [8]Annulene‐based hydrocarbons have gained significant attention recently for their potential applications in the development of responsive materials. These hydrocarbons consist of an eight‐membered carbon ring, which imparts them with exceptional stability and structural simplicity. In this study, we systematically replaced one or more carbon atoms at various positions within the dibenzo[a,e]cyclooctatetraenes (dbCOT) with nitrogen atoms and conducted a detailed theoretical investigation to comprehend their characteristics within the realm of single‐molecular electronics. Utilizing DFT, we systematically examined the structural features, energetics, and several electric and spectroscopic properties of original, reduced, and nitrogen‐substituted dbCOTs. The natural singlet dbCOT exhibits a symmetric tub‐shaped molecular structure, while the triplet configuration adopts a planar and symmetric structure, with the former demonstrating greater energetic stability. The substitutions of carbon with nitrogen atoms affect the structural symmetry in different forms, depending on the position and bonding properties of the nitrogen atoms. Most of the substituted configurations, in comparison to natural dbCOT, exhibit absorption of UV‐Vis radiation at longer wavelengths. The reduction in the HOMO‐LUMO gap results in enhanced electrical conductivity in substituted‐dbCOTs, potentially advantageous for technological applications. Notably, the spatial orientation of dbCOTs with respect to the leads exerts significant influence on the charge transfer process.
The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.
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