Threadlike Tin Clusters with High Thermal Stability Based on Fundamental Units

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• 作者：Haisheng Li ; Hongbo Du ; Weiguang Chen ; Q. Q. Shan ; Q. Sun ; Z. X. Guo ; Yu Jia
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：January 12, 2012
• 年：2012
• 卷：116
• 期：1
• 页码：231-236
• 全文大小：508K
• 年卷期：v.116,no.1(January 12, 2012)
• ISSN：1932-7455

文摘

First-principles calculations using the density functional theory (DFT) have been carried out to study the geometric and electronic structures of Sn_n (n = 10鈥?0) clusters. Our findings show that tin clusters (mainly based on Sn₁₀ and Sn₁₅ units) usually favor threadlike growth mode, rather than that of multibranch germanium or amorphous-like lead. Besides, a biatom-by-biatom oscillation with crossovers is shown, with the period between crossovers about ten atoms. Further studies on the electronic structures reveal that the charges of the highest occupied molecular orbital of Sn₁₅ cluster accumulate at both ends, which can form strong covalent bonds with other units and give rise to a threadlike growth mode. Ab initio molecular dynamics simulations show that Sn_n (n = 10鈥?0) clusters are usually stable even when the temperature is higher than the melting point of tin bulk. Our studies may provide some insight for an experiment to fabricate tin nanowires.