Coupled cluster geometries and energies of C20 carbon cluster isomers – A new benchmark study

Abstract As a benchmark study, the relative energies of ring, bowl, and cage (fullerene) isomers of carbon cluster C20 are reexamined via coupled cluster calculations. The full geometry optimizations and vibrational frequency calculations at CCSD/cc-pVTZ level and single point energy computations at CCSD(T)/cc-pVTZ level are performed in this work. Both the CCSD and CCSD(T) results support that the bowl is the most stable at 0 K. At high temperature, the ring isomer gradually becomes the most stable.

[1]  Rong-Bin Huang,et al.  A new carbon solid made of the world's smallest caged fullerene C20 , 2001 .

[2]  R. V. Duyne,et al.  Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters , 1998 .

[3]  OBSERVATION OF NEW RING ISOMERS FOR CARBON CLUSTER ANIONS , 1998 .

[4]  Zhongfang Chen,et al.  Curved pi-conjugation, aromaticity, and the related chemistry of small fullerenes (< C60) and single-walled carbon nanotubes. , 2005, Chemical reviews.

[5]  Weitao Yang,et al.  Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers. , 2010, The Journal of chemical physics.

[6]  Lianmao Peng,et al.  Theoretical identification of C 20 carbon clusters: Prevalence of the monocyclic isomer and existence of the smallest fullerene and bowl isomer , 2003 .

[7]  Rodney J Bartlett,et al.  RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: insights into decomposition mechanism. , 2011, The journal of physical chemistry. A.

[8]  Gustavo E. Scuseria,et al.  Isomers of C20. Dramatic effect of gradient corrections in density functional theory , 1993 .

[9]  Che Ting Chan,et al.  The geometry of small fullerene cages: C20 to C70 , 1992 .

[10]  Z. Cao,et al.  Most stable structure of fullerene[20] and its novel activity toward addition of alkene: a theoretical study. , 2007, The Journal of chemical physics.

[12]  Arne Lüchow,et al.  Energetics of carbon clusters C20 from all-electron quantum Monte Carlo calculations , 2000 .

[13]  R J Bartlett,et al.  Parallel implementation of electronic structure energy, gradient, and Hessian calculations. , 2008, The Journal of chemical physics.

[14]  Chuanlu Yang,et al.  First-principles study of structure and quantum transport properties of C20 fullerene. , 2009, The Journal of chemical physics.

[15]  K. Beran,et al.  Energetic analysis of 24 C20 isomers , 2004 .

[16]  O. Sankey,et al.  Jahn-Teller distortions in solid C20 and other fullerene structures , 1993 .

[17]  Jan M. L. Martin,et al.  On the structure and vibrational frequencies of C20 , 1996 .

[18]  R. Lucchese,et al.  Positron scattering from C 20 , 2008 .

[19]  C. Brabec,et al.  Quantum molecular dynamics simulations of fullerenes and graphitic microtubules , 1993 .

[20]  R. Bartlett,et al.  At what chain length do unbranched alkanes prefer folded conformations? , 2013, The journal of physical chemistry. A.

[21]  J. Grossman,et al.  Structure and stability of molecular carbon: Importance of electron correlation. , 1995, Physical review letters.

[22]  T. Helgaker,et al.  Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20 , 2008 .

[23]  Lawrence T Scott,et al.  Carbon Clusters : Fullerene – Boat – Sheet Generation , Mass Selection , Photoelectron Characterization , 2006 .

[24]  P. Fuentealba,et al.  A new isomer of C20 and a way to a new C240. , 2012, Physical chemistry chemical physics : PCCP.

[25]  M. Bowers,et al.  Do small fullerenes exist only on the computer? Experimental results on C=/−20 and C+/−24 , 1993 .

[26]  Zhigang G. Wang,et al.  A path from Ih to C1 symmetry for C20 cage molecule , 2005, J. Comput. Chem..

[27]  A. Romero,et al.  Is NMR the tool to characterize the structure of C20 isomers , 2002 .

[28]  R. Bartlett,et al.  A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .

[29]  R. Bartlett,et al.  Coupled-cluster theory in quantum chemistry , 2007 .

[30]  Lawrence T. Scott,et al.  Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20 , 2000, Nature.

[31]  Peter R. Taylor Eric Bylaska,et al.  C20: Fullerene, Bowl or Ring? New Results from Coupled-Cluster Calculations , 1995 .

[32]  J. I. Lee,et al.  Competition between structural distortion and magnetic moment formation in fullerene C20. , 2009, The Journal of chemical physics.

[33]  Dmitry I. Lyakh,et al.  Multireference nature of chemistry: the coupled-cluster view. , 2012, Chemical reviews.

[34]  Wei An,et al.  Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-. , 2005, The Journal of chemical physics.

[35]  Stefan Grimme,et al.  Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic. , 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.