Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110751
Abstract: Abstract Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m… read more here.
Keywords: clusters based; based dft; properties clusters; electronic properties ... See more keywords
Magnetic properties of Ni-Ti clusters of the lower hierarchical level
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.12.035
Abstract: Abstract Our study of the properties of nickel-titanium alloys subjected to external exposure provides a new insight into the origin of the magnetization effect emerging in these alloys. It is shown to be associated with… read more here.
Keywords: hierarchical level; clusters lower; lower hierarchical; properties clusters ... See more keywords
Cubane-type tungsten-iron-sulfur clusters with a nitrogen atom in the core: terminal ligand substitutions and redox behaviors.
Sign Up to like & getrecommendations! Published in 2023 at "Dalton transactions"
DOI: 10.1039/d3dt00865g
Abstract: The lack of M-Fe-S (M = Mo or W) clusters incorporating a second period (2p) atom in the core has resulted in limited investigations and poor understanding of the physical and chemical properties of the… read more here.
Keywords: core; atom core; cluster; terminal ligand ... See more keywords
Tuning Photoluminescence Properties of Au Clusters by Surface Modification and Doping: Lessons from Case Studies of Icosahedral Au13
Sign Up to like & getrecommendations! Published in 2024 at "Inorganic Chemistry Frontiers"
DOI: 10.1039/d4qi01773k
Abstract: The photoluminescence (PL) properties of monolayer-protected gold nanoclusters (Au MPCs) have been extensively studied due to their wide range of potential applications, such as photocatalysis, photosensitization, bioimaging, and tumor therapy.... read more here.
Keywords: surface modification; properties clusters; tuning photoluminescence; photoluminescence properties ... See more keywords
An investigation into structure and spectroscopic properties of CO 2 (H 2 O) n clusters using a conjunction of stochastic and quantum chemical methods
Sign Up to like & getrecommendations! Published in 2025 at "Molecular Physics"
DOI: 10.1080/00268976.2025.2486730
Abstract: Due to the presence of numerous weak interactions, a system can support multiple stable structures within a narrow energy range. Traditional deterministic search methods often struggle to identify both the global minimum geometry and significant… read more here.
Keywords: spectroscopic; energy; properties clusters; structure spectroscopic ... See more keywords