First-principles studies of the geometry and energetics of the Si{sub 36} cluster

Journal Article · Sun Jun 01 00:00:00 EDT 2003 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.67.063201· OSTI ID:20639775

Sun, Q; Wang, Q ^[1]; Jena, P ^[2]; Waterman, S ^[3]; Kawazoe, Y ^[1]

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1. Institute for Materials Research, Tohoku University, Sendai 980-77 (Japan)
2. Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
3. 2555 Benny 1105, NDG, Montreal Quebec, H4B 2R6 (Canada)

First-principles studies of the geometry and energetics of the Si{sub 36} cluster are performed by searching 17 structural isomers including cage, wire, and stuffed fullerene. It is found that the tricapped-trigonal-prism unit is not the structural unit for Si{sub 36}, and the stable structure is identified to have a more spherical geometry derived from the stuffed fullerene configurations. This is in agreement with the experiment which suggested a structural transition from the elongated geometry to a more spherical one for the medium sized silicon cluster [Hudgins et al., J. Chem. Phys. 111, 7865 (1999); Bergeron et al., J. Chem. Phys. 117, 3219 (2002)].

• OSTI ID: 20639775
• Journal Information: Physical Review. A, Vol. 67, Issue 6; Other Information: DOI: 10.1103/PhysRevA.67.063201; (c) 2003 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
36 MATERIALS SCIENCE
ATOMIC CLUSTERS
DENSITY FUNCTIONAL METHOD
FULLERENES
GEOMETRY
ISOMERS
MOLECULAR STRUCTURE
SILICON
SPHERICAL CONFIGURATION
WIRES