Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers

Theoretical Chemistry Accounts, Journal Year: 2025, Volume and Issue: 144(3)

Published: March 1, 2025

Language: Английский

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Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Language: Английский

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Structural disassembly, dangling bond and hydrogen storage of NinSn (n=2-10) clusters

Published: April 29, 2025

Computational cluster sciences are rooted in geometrical optimization successes of small groups atoms or molecules. Following size growth and element increases, optimizations arduous hardly generalized certain patterns, despite advances calculation algorithm computing powers. Herein, a disassembly-assembly strategy is introduced to reach stable structures binary Ni_nS_n (n = 2-10) clusters. The lowest-energy isomers can be viewed as nestifications low-lying Ni_n S_n components. Identical spatial orientations out the Ni-S systems kept for elemental At same corresponding number n, metal chalcogenide clusters coincidentally possess point group such trend up NiS crystalline phase. As result, pattern compound simply an assembly process their component Furthermore, molecular orbital analysis indicates that nested endowed with large amount dangling bonds adsorb hydrogen storage. Such assembly-disassembly route structural hoped serve map future functional predictions.

Language: Английский

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Adsorption of Silver Clusters on Naphthalene: Theoretical Insights into Structural, Energetic, Electronic, and Infrared Properties

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: April 18, 2025

In the present study, we carry out a comprehensive investigation of structural, bonding, and infrared spectral properties low-energy complexes silver clusters Agn (n = 1-8) adsorbed on naphthalene C10H8 (Nap). The structural are obtained through systematic multimethod global optimization scheme. potential energy surfaces first explored at density functional-based tight binding level theory via extensive Monte Carlo parallel tempering simulations complemented by gradient-driven quenching, thus providing prescreened samples conformations. most stable isomers then reoptimized functional using that includes dispersion, namely B3LYP-D3BJ. minima analyzed latter level. Unsurprisingly, structures adsorbates within close to those bare clusters. Regarding 2D 2-6), with perpendicular Nap plane found be for n 2-4, while conformations preferred 5 6. significant role dispersion interactions in stability these is shown. study influence adsorption evolution HOMO-LUMO band gaps vertical ionization potentials (VIPs) shows odd-even alternation adsorbate cluster electronic maintained VIP decreases size. Finally, analyzed: small shifts observed as well appearance new bands due symmetry reduction. essential novelty consists relative intensity changes reflecting charge transfer (though not dominant) from Agn. Our globally Nap-Agn lead modulation vibrational Nap. This could interest diagnosis reactivity. Perspectives concerning use search methodology more complex hybrid metal-organic systems various application fields suggested.

Language: Английский

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Structures and properties of transition metal-doped silver clusters M@Ag12 (M = 3 d-5 d)

Journal of Nanoparticle Research, Journal Year: 2025, Volume and Issue: 27(5)

Published: May 1, 2025

Language: Английский

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Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

Language: Английский

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