Tin clusters formed by fundamental units: a potential way to assemble tin nanowires

文献情報

出版日 2012-11-27

DOI 10.1039/C2CP42948A

インパクトファクター 3.676

著者

Weiguang Chen, Z. X. Guo

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要旨

First-principles calculations using density functional theory (DFT) have been performed on Snn clusters up to 561 atoms. The results show that thread-like structures based on the unit of Sn15 are favored for n up to 60, and then a plate-like Sn90 unit is preferred. The unique structures are explained by the strong covalent bonding character of Sn15 units. Due to the weak binding forms among layers, plate-like stacked structures are less preferred than octahedral (Oh) structures with n = 231. Besides, perfect icosahedral (Ih) structures are always more favorable than Oh isomers. The structural deviation of larger tin clusters from that of typical metal clusters may originate from the disparity in α/β tin bulk and more compact fcc bulk phases. Compared with the previous studies, we conclude that the weaker the bulk metallic character, the larger the nonmetal–metal transition size. After considering the van der Waals density functional (vdW-DF), we found that the average bond length of tin clusters becomes larger and more compact structures will be further stabilized. Our studies may provide some insight for experiments to assemble tin nanowires.

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.

Tin clusters formed by fundamental units: a potential way to assemble tin nanowires

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