Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Martin, Jan M. L.; El-Yazal, Jamal; François, J

doi:10.1016/0009-2614(95)00801-a

Cited by 195 publications

(135 citation statements)

References 29 publications

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“…Martin et al also found the most stable structures for these clusters with D (2n?1)h symmetry and cumulenic bonding configurations. In contrast, the cyclic C 4n clusters exist in planar rings of C (2n)h symmetry with acetylenic forms [12]. Recently, a series of annular structures of C n (3 \ n \ 31) are optimized at DFT/B3LYP/6-31G(d) and aromaticity is examined through NICS calculations [13].…”

Section: Introductionmentioning

confidence: 98%

“…On the other hand, for the even-numbered C 12 -C 18 clusters, the planar monocyclic rings are more stable than the chains. While both C 12 and C 14 are local minima, C 16 and C 18 show imaginary frequencies [10]. Martin et al [12] used the B3LYP method to study the even-numbered carbon clusters.…”

Section: Introductionmentioning

confidence: 99%

“…While both C 12 and C 14 are local minima, C 16 and C 18 show imaginary frequencies [10]. Martin et al [12] used the B3LYP method to study the even-numbered carbon clusters. They found the planar monocyclic rings of C 12 -C 18 as local minima and the cyclic C 4n?2 clusters including C 6 and C 10 were predicted to be doubly aromatic.…”

Section: Introductionmentioning

confidence: 99%

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Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses

et al. 2009

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Structures, binding energies, harmonic frequencies, dipole moments, HOMO-LUMO energy gaps and particularly atoms in molecules (AIM) analyses of some nanoannular carbon clusters (C 4 -C 20 ) are investigated at B3LYP/6-31?G(d) level of theory. No correlation is found by plotting the calculated binding energies as a functional number of carbon atoms of carbon clusters. The calculated binding energies sharply increase from C 4 to C 10 while slowly from C 10 to C 20 . The binding energies of C 4n?2 clusters including C 6 , C 10 , C 14 , and C 18 have a clear increase when compared with others indicating their aromatic characters which is confirmed by results of HOMO-LUMO energy gaps and geometrical parameters. AIM analyses show that most of our carbon clusters are topologically normal (non-conflict) with stable structures. Nevertheless, the topological networks of small antiaromatic rings, C 4 and C 8 , at their equilibrium geometries may change via molecular vibrations. The existence of straight bond paths in 3D molecular graphs of carbon clusters with n [ 10 implies that ring strains are decreased as the ring sizes grow. Except for C 4 and C 8 , the ellipticity values for the remaining carbon clusters are small indicating that the C-C bond is conserved in these clusters. Dipole moments of even-numbered structures are negligible, whereas oddnumbered ones have l values of 0.09-0.73 D.

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses

et al. 2009

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“…As for the small C n clusters (n < 20), though some works have calculated their structures, there still lacked of profound theoretical investigations about their nature, including the optimized parameters analyses, bonding characters, stability and especially the intrinsic rule for the most stable structures [14][15][16][17][18][19][20][21][22][23]. In 1989, Weltner and Van Zee reviewed the progress of C n molecules and said that ''the present knowledge of C n molecules and their ions was almost a monotonically decreasing function of n" [24].…”

Section: Introductionmentioning

confidence: 99%

New insight into the stability and property of linear carbon clusters

Cui

2009

Journal of Molecular Structure: THEOCHEM

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“…First-principles calculations of the geometry and properties of cyclic C 6 have been reported in many papers [1][2][3][4][5][6][7][8][9][10][15][16][17] over the past 20 years. There have also been a number of experimental studies of the spectra of C 6 molecules in matrices [11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Multilayer cyclicC6structures intercalated with metal atoms

Kuzmin

Duley

2011

Phys. Rev. A

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A new type of tubular inorganic metal-carbon sandwich molecule based on cyclic C 6 is proposed. These consist of multiple layers of cyclic C 6 with intercalated metal atoms. Structures and electronic properties of these molecules have been calculated using first-principles density functional techniques. We have evaluated all metals in the first six periods of the periodic table, except for the lanthanides, as possible components of such molecules. Our calculations show high bond energy and small energy gaps in many of these structures. We suggest that the high structural stability and high conductivity in these sandwich compounds make them very promising for use in nanoelectronic applications.

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Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Cited by 195 publications

References 29 publications

Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses

Structures and bonding patterns of nanoannular carbon clusters (C4–C20) through AIM analyses

New insight into the stability and property of linear carbon clusters

Multilayer cyclicC6structures intercalated with metal atoms

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