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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3445

Title: Structure and relative energetics of C-2n+1 (n=2-7) carbon clusters using coupled cluster and hybrid density functional methods
Authors: MARTIN, Jan
EL-YAZAL, Jamal
FRANCOIS, Jean-Pierre
Issue Date: 1996
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 252(1-2). p. 9-18
Abstract: The geometry and harmonic frequencies of linear and cyclic structures of C-5, C-7, C-9, C-11, C-13, and C-15 have been calculated using a hybrid density functional method (B3LYP), and the linear-cyclic isomerism considered using coupled cluster methods. It was established unambiguously that, from C-11 onwards, these molecules prefer cyclic structures. Structures with a blunt apical angle are considerably more stable than the elongated structures found at the MP2 level, which gives a qualitatively incorrect description of the potential surface. The B3PW9 1 (Becke 3-parameter-Perdew-Wang) functional appears to reproduce the CCSD(T) isomerization energies better than its B3LYP (Becke 3-parameter-Lee-Yang-Parr) counterpart. No indication appears to exist for the presence of either cyclic C-7 and C-9, or linear C-11 and C-13, in matrix-trapped graphite vapor.
Notes: UNIV ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,INST MAT SCI,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3445
DOI: 10.1016/S0009-2614(96)00180-7
ISI #: A1996UG37400002
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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