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Carbon Doping in Small Lithium Clusters: Structural, Energetic, and Electronic Properties from Quantum Monte Carlo Calculations.
ACS Omega
January 2025
Instituto de Física, Universidade Federal de Goiás, Goiânia, Goiás 74001-970, Brazil.
We investigate the energetic and structural properties of small lithium clusters doped with a carbon atom using a combination of computational methods, including density functional theory (DFT), diffusion quantum Monte Carlo (DMC), and the Hartree-Fock (HF) approximation. We calculate the lowest energy structures, total ground-state energies, electron populations, binding energies, and dissociation energies as a function of cluster size. Our results show that carbon doping significantly enhances the stability of lithium clusters, increasing the magnitude of the binding energy by 0.
View Article and Find Full Text PDFStructural, elastic, electronic, magnetic and thermal properties of XFeO (X = mg, ca and Sr) materials.
Sci Rep
January 2025
Applied Optics Laboratory, Institute of Optics and Precision Mechanics, University Setif 1, Setif, 19000, Algeria.
This prediction evaluates the different physical characteristics of magnetic materials XFeO (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds XFeO (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium.
View Article and Find Full Text PDFHydrogen-Bonding-Driven Design of Organic-Inorganic Hybrid Ferroelastics with Reversible Photoisomerization.
Inorg Chem
January 2025
Department of Chemistry & CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal.
The development of photoresponsive ferroelastics, which couple light-induced macroscopic mechanical and microscopic domain properties, represents a frontier in materials science with profound implications for advanced functional applications. In this study, we report the rational design and synthesis of two new organic-inorganic hybrid ferroelastic crystals, (MA)(MeN)[Fe(CN)(NO)] (MA = methylammonium) () and (MA)(MeNOH)[Fe(CN)(NO)] (), using a dual-organic molecular design strategy that exploits hydrogen-bonding interactions for tailoring ferroelastic properties. Specifically, exhibits a two-step phase transition at 138 and 242 K, while the introduction of a hydroxyl group in stabilizes its ferroelastic phase to a significantly higher temperature, achieving a phase transition at 328 K, 86 K above that of .
View Article and Find Full Text PDFEmission of Protonated Riboflavin Induced by Inhibition of Out-of-plane Vibration in a Rigid Polymer Network.
J Phys Chem B
January 2025
School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
Chromophores incorporated into rigid polymer matrices may exhibit novel photophysical properties distinct from those in liquid solutions. In this work, we explored the decay path of the second ππ* state (2ππ*) of riboflavin in poly(vinyl alcohol) (PVA) solutions and films with various acidities. Highly efficient internal conversion from 2ππ* to the lowest ππ* state (1ππ*) induced by slight in-plane motion is demonstrated in all PVA solutions and films, irrespective of environmental acidity and rigidification.
View Article and Find Full Text PDFTwo-dimensional inverse double sandwich CoB: strain-induced non-magnetic to ferromagnetic transition.
Phys Chem Chem Phys
January 2025
Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Materials Chemistry and Service Failure, Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Hubei Engineering Research Center for Biomaterials and Medical Protective Materials, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
A full-scale structural search was performed using density functional theory calculations and a universal structural prediction evolutionary algorithm. This produced a lowest energy two-dimensional (2D) CoB structure. The CoB-1 global minimum structure has unusual inverse double sandwich features.
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