Molecular static third-order polarizabilities of carbon-cage fullerenes and their correlation with three geometric properties: symmetry, aromaticity, and size
作者： Craig E. Moore , Beatriz H. Cardelino , Donald O. Frazier , Julian Niles , Xia-Qian Wang
DOI: 10.1016/S0166-1280(98)00284-X
关键词: Hamiltonian (quantum mechanics) 、 Chemistry 、 Bond length 、 Density functional theory 、 Valence electron 、 Molecular physics 、 Quantum mechanics 、 Aromaticity 、 Fullerene 、 Polarizability 、 Hyperpolarizability 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract The static third-order polarizabilities ( γ ) of C 60 , 70 five isomers 78 and two 84 were analyzed in terms three properties, from a geometric point view: symmetry; aromaticity; size. polarizability values based on the finite field approximation using semiempirical Hamiltonian (AM1) applied to molecular structures obtained density functional theory calculations. Symmetry was characterized by group order. selection six-member rings as aromatic determined an analysis bond lengths. Maximum interatomic distance surface area parameters considered with respect Based triple linear regression analysis, it found that α these molecules respond differently geometrical properties: depends almost exclusively while is affected combination number rings, length order, decreasing importance. In case valence electron contributions provide same information all-electron estimates. For best correlation coefficients are when estimates used dependent parameter ln( instead .
jaxa.jp
elsevier.com参考文章(65)
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
Gautam B. Talapatra, Neelkandam Manickam, Marek Samoc, Maciek E. Orczyk, Shashi P. Karna, Paras N. Prasad, Nonlinear optical properties of the fullerene (C60) molecule: theoretical and experimental studies The Journal of Physical Chemistry. ,vol. 96, pp. 5206- 5208 ,(1992) , 10.1021/J100192A003
Xiao-Qian Wang, CZ Wang, BL Zhang, KM Ho, None, Structural and electronic properties of C84: A first-principles study. Physical Review Letters. ,vol. 69, pp. 69- 72 ,(1992) , 10.1103/PHYSREVLETT.69.69
Nobuyuki Matsuzawa, David A. Dixon, Semiempirical calculations of the polarizability and second-order hyperpolarizability of fullerenes (C60 and C70), and model aromatic compounds The Journal of Physical Chemistry. ,vol. 96, pp. 6241- 6247 ,(1992) , 10.1021/J100194A028
Fullerenes : synthesis, properties, and chemistry of large carbon clusters American Chemical Society. ,(1992) , 10.1021/BK-1992-0481
Craig E. Moore, Beatriz H. Cardelino, Xiao-Qian Wang, Static Third-Order Polarizability Calculations for C60, C70, and C84 The Journal of Physical Chemistry. ,vol. 100, pp. 4685- 4688 ,(1996) , 10.1021/JP9530257
Mikhael Yu. Antipin, Thomas A. Barr, Beatriz H. Cardelino, Ronald D. Clark, Craig E. Moore, Tiffany Myers, Benjamin Penn, Melvin Romero, Mohan Sanghadasa, Tatyana V. Timofeeva, X-ray Crystal Structures, Molecular Mechanics Calculations, and Calculations of the Nonlinear Polarizabilities (β and γ) of Dicyanovinylbenzene and Its Methoxy Derivatives, and Comparison with Experimental Values of β Journal of Physical Chemistry B. ,vol. 101, pp. 2770- 2781 ,(1997) , 10.1021/JP9628951
Michael Bühl, Christoph van Wüllen, Computational evidence for a new C84 isomer Chemical Physics Letters. ,vol. 247, pp. 63- 68 ,(1995) , 10.1016/0009-2614(95)01193-6
Hongjie Dai, Andrew G. Rinzler, Pasha Nikolaev, Andreas Thess, Daniel T. Colbert, Richard E. Smalley, Single-wall nanotubes produced by metal-catalyzed disproportionation of carbon monoxide Chemical Physics Letters. ,vol. 260, pp. 471- 475 ,(1996) , 10.1016/0009-2614(96)00862-7
Gustavo E. Scuseria, The equilibrium structure of C70. An ab initio Hartree-Fock study Chemical Physics Letters. ,vol. 180, pp. 451- 456 ,(1991) , 10.1016/0009-2614(91)85148-P