First principles modeling of Mo6S9 nanowires via condensation of Mo4S6 clusters and the effect of iodine doping on structural and electronic properties

文献情報

出版日 2016-01-21

DOI 10.1039/C5CP06085K

インパクトファクター 3.676

著者

Iflah Laraib

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要旨

By employing first principles DFT calculations, we propose a new stable model for Mo6S9 nanowires (NWs) obtained by condensing tetrahedral Mo4S6 clusters rather than octahedral Mo6S8 clusters, which are known as magic clusters in the Mo–S polyhedral cluster family. The pristine NW is found to be metallic and its local structure and physical properties can be tuned by doping of iodine atoms. This doping increases the number of Mo–Mo bonds in the NW, thus, Mo4 tetrahedra are initially fused to the Mo6 octahedron, and then, to the Mo8 dodecahedron. Further, a close correlation among the Mo–Mo bonding in the local structure, mechanical and electronic properties, is observed from our study. Finally, the stability of the pristine and iodine doped Mo8S12−xIx NW structures obtained from condensation of Mo4 tetrahedra are found to be quite comparable with that of already reported Mo6S9−xIx NWs with Mo6 octahedra as building blocks.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

First principles modeling of Mo6S9 nanowires via condensation of Mo4S6 clusters and the effect of iodine doping on structural and electronic properties

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