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APS » Journals » Phys. Rev. Lett. » Volume 86 » Issue 9
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Phys. Rev. Lett. 86, 1733–1736 (2001)

Formation of Metal-Encapsulating Si Cage Clusters

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Hidefumi Hiura1,*, Takehide Miyazaki2, and Toshihiko Kanayama3
1Joint Research Center for Atom Technology (JRCAT)-Angstrom Technology Partnership, Tsukuba 305-0046, Japan
2Electrotechnical Laboratory, 1-1-4 Umezono, Tsukuba 305-8568, Japan
3JRCAT-National Institute for Advanced Interdisciplinary Research, 1-1-4 Higashi, Tsukuba 305-8562, Japan

Received 5 September 2000; revised 27 November 2000; published in the issue dated 26 February 2001

We report the formation of a series of metal-containing hydrogenated silicon clusters using an ion trap. Mass analyses reveal that many types of transition metal ions M+ ( M = Hf, Ta, W, Re, Ir, etc.) react with silane (SiH4) to form dehydrogenated MSin + cluster ions ( n = 14, 13, 12, 11, 9, respectively) as an end product, indicating that the metal atom is endohedral and stabilizes the Si polyhedral cage. This finding is confirmed by our ab initio calculation that WSi12 is a W-encapsulating Si12 cage cluster, and is very stable owing to both the electronic and the geometrical shell closures.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.1733
DOI:
10.1103/PhysRevLett.86.1733
PACS:
36.40.Mr, 31.15.Ar, 61.46.+w, 82.30.Nr

*Present address: Fundamental Research Laboratories, NEC Corporation, Tsukuba 305-8501, Japan. Electronic address: h-hiura@bq.jp.nec.com

 
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