Monsurat A. Raimi, Chiamaka Rita Nwokoye, Samuel Samuel Effiong, Emmanuel K. Aidoo, John A. Agwupuye, Musa Runde
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引用次数: 0
Abstract
Substitutionally doped fullerenes are an emerging class of materials with unique structural and electronic properties, making them attractive for various technological applications, including gas storage. In this study, we investigated the structural and electronic characteristics of Group 13 mono-doped fullerenes (C₅₉X, where X = B, Al, Ga, In) using density functional theory (DFT) at the M06-2X/LanL2DZ level. The aim is to assess the stability and suitability of C59X as a surface for methane (CH₄) adsorption. The results indicate that doping with Group 13 elements does not significantly alter the C–C bond lengths of the fullerene cage. Frontier molecular orbital (FMO) analysis reveals that the Al-doped system (CH₄–Al–C₅₉) exhibits the lowest energy gap after adsorption (1.733 eV), indicating the highest reactivity and lowest stability among the studied complexes. Significant variations in the energy gaps before and after methane adsorption were observed: C₆₀ and B–C₅₉ showed decreased energy gaps (by 0.005 eV and 0.002 eV, respectively), suggesting increased reactivity; Ga–C₅₉ and In–C₅₉ exhibited increased gaps (by 0.008 eV and 0.005 eV), indicating reduced reactivity; while Al–C₅₉ showed no change, implying consistent reactivity. These findings highlight the potential of Group 13-doped fullerenes as tunable materials for methane adsorption applications.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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