Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2–14) clusters

Literature Information

Publication Date 2009-05-27
DOI 10.1039/B902627D
Impact Factor 3.676
Authors

Mingli Yang


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Abstract

We have investigated the structure and magnetism of atomic oxygen adsorbed Scn (n = 2–14) clusters by using the ab initio density functional theory approach. The oxygen atom tends to attack the hollow site in the ground state structures, and the bridge site in some metastable structures. The adsorption energies exhibit clear size-dependent variation, with maxima at n = 6, 10, 12 and minima at n = 4, 7 and 13, which can be assigned to the stability of the corresponding pure Scn clusters. The incoming O atom exhibits great influence on the magnetism of the clusters. The magnetic moments of the Scn clusters are partly or totally quenched at n = 2, 4, 6, 10, 12, 13, and 14, and enhanced at n = 7, 9, and 11 upon the addition of O, particularly the magnetic moment increases from 1 to 5 μB for n = 11 and decreases from 19 to 7 μB for n = 13. The different magnetic responses to O adsorption are further investigated using the Hirshfeld population analysis and partial and local density of states analysis.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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