Atomic structure and edge magnetism in MoS2+x parallelogram shaped platelets

Literature Information

Publication Date 2013-05-30
DOI 10.1039/C3CP51499D
Impact Factor 3.676
Authors

J. Karthikeyan, P. Murugan


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Abstract

The structural, electronic, and magnetic properties of MoS2+x parallelogram shaped platelets having m and n Mo atoms on the adjoining edges have been studied using first principles calculations and by varying m and n from 1 to 6. These platelets have 100% S coverage on two adjoining edges while 50% S coverage on the other two edges. The structural stability of the platelets increases with size but the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap in general decreases. There is a triangular metallic corner at the intersection of 100% S covered edges of the platelets when m = n. On the other hand magnetism is observed on the 50% S covered edges of the platelets for the sizes greater than that of the (3,4) platelet. The magnetic moments mainly arise from the undercoordinated S(2c) atoms at the 50% S covered edges rather than from Mo atoms. The criteria for the existence of the magnetic moments on S(2c) atoms are suggested and the electronic structure of the platelets on the edges as well as inside is discussed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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