Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/3559
Title: | Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions | Authors: | MARTIN, Jan EL-YAZAL, Jamal FRANCOIS, Jean-Pierre |
Issue Date: | 1995 | Publisher: | ELSEVIER SCIENCE BV | Source: | CHEMICAL PHYSICS LETTERS, 242(6). p. 570-579 | Abstract: | Geometries and harmonic frequencies of linear C-n and cyclic C-2n (n = 2-9) clusters have been studied using the B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method and compared with ab initio coupled cluster calculations. For C-2 through C-10, results are of nearly the same quality as those obtained at the CCSD(T)/[3s2p1d] (coupled cluster with all single, double, and quasiperturbative triple substitutions) level, except for relative energies. C-4n clusters (n = 2-4) are polyacetylenic rings with C-2nh symmetry, and C-4n+2 (n = 1-4) clusters are cumulenic rings with C((2n+1)h) symmetry. They have intense infrared absorptions in the 1800-2000 cm(-1) region, in addition to intense vibrations around 500 cm(-1) Tentative assignments of some bands in the 1900-1950 cm(-1) region to cyclic C-14 and C-18 are proposed. | Notes: | UNIV ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | Document URI: | http://hdl.handle.net/1942/3559 | DOI: | 10.1016/0009-2614(95)00801-A | ISI #: | A1995RT13600006 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
Show full item record
SCOPUSTM
Citations
182
checked on Sep 7, 2020
WEB OF SCIENCETM
Citations
196
checked on Mar 1, 2024
Page view(s)
140
checked on Nov 7, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.