We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum, and gold. We have employed a noncollinear implementation of density functional theory where the spin-orbit interaction has been included self-consistently. The size of the clusters ranges from two to five, six, or seven atoms, depending on the element. Our results highlight the relevance of the spin-orbit interaction in the magnetic properties of small atomic clusters made of fourth- and fifth-row elements.
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http://dx.doi.org/10.1103/PhysRevLett.99.183401 | DOI Listing |
J Chem Phys
January 2025
Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn-Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry breaking is possible because the KS Hamiltonian operator does not need to exhibit the full symmetry of the physical Hamiltonian operator, but only the symmetry of the spin density, which is generally lower. Symmetry breaking leads to spin contamination and prevents a proper classification of the KS wave function with respect to the symmetries of the physical electron system.
View Article and Find Full Text PDFNano Lett
January 2025
Institute of Future Technology, Southwest Jiaotong University, Chengdu 610031, China.
Building insights into the structure-performance relationship of catalysts has been emphasized recently. However, it remains a challenge due to catalysts' various and complex structures, especially the easily overlooked influence of the support material. Here, we reveal the crucial influences of boron introduction on synthesizing 3D carbon nanotube monoliths with embedded multistate Co metals, i.
View Article and Find Full Text PDFRSC Adv
January 2025
Laboratory of Clean Low-Carbon Energy, Department of Thermal Science and Energy Engineering, University of Science and Technology of China Hefei 230023 PR China.
Crafting highly dispersed active metal sites on catalysts is an optimal method for improving the catalytic reactivity and stability, as it would improve atomic utilization efficiency, enhance reactant adsorption and activation ability through unique geometric and electronic properties. In this study, two synthesis methods were employed (ammonia evaporation (AE) and the impregnation method (IM)) to load Rh species onto the ZSM-5 support in order to attain tunable dispersivity, during which a 1.25-fold increase in the total yield of liquid oxygenated products (32 433.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
School of Chemistry & Chemical Engineering, Anhui University, Hefei, Anhui 230601, PR China.
Superatoms are stable clusters that mimic the chemical behavior of individual atoms in the periodic table. Many endeavors have been devoted to the design and characterization of various superatoms, while engineering superatoms to mimic the chemistry of chalcogens remains a challenge. In this paper, we present a new superchalcogen by evaluating a hollow tetrahedral AlO cluster with theoretical calculations.
View Article and Find Full Text PDFACS Nano
January 2025
Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstraße 12, Karlsruhe 76131, Germany.
Atomically precise clusters such as [Pt(CO)(PPh)] ( = 1,2) (PPh is triphenylphosphine) are known as precursors for making oxidation catalysts. However, the changes occurring to the cluster upon thermal activation during the formation of the active catalyst are poorly understood. We have used a combination of hybrid mass spectrometry and surface science to map the thermal decomposition of [Pt(CO)(PPh)](NO).
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