Abstract
First-principles GW+Bethe-Salpeter method employing all-electron mixed basis approach is applied to hydrocarbon molecules consisting of 78–198 atoms and its theoretical accuracy and performance are evaluated. Based on the confirmed accuracy/reliability of our method, we simulated the UV–vis absorption spectra of previously reported six possible isomers [E. Kayahara et al., Nat. Chem. 4, 2694 (2013)]. We also attempted to identify the most stable isomers of recently synthesized ball-shaped carbon nanocages by taking into account available experimental spectra. The best agreement with the experiment is found for the most unstable isomer, labelled as T. Our simulation strongly suggests that the external experimental conditions such as solution and finite temperature affect stability.
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References
M.S. Hybertsen, S.G. Louie, Phys. Rev. B 34, 5390 (1986)
G. Strinati, Phys. Rev. B 29, 5718 (1984)
L. Hedin, Phys. Rev. 139, A796 (1965)
A. Marini, C. Hogan, M. Gruning, D. Varsano, Com. Phys. Comm. 180, 1392 (2009)
D. Rocca, M. Voros, A. Gali, G. Galli, J. Chem. Theory Comput. 10, 3290 (2014)
H. Yin, Y. Ma, J. Mu, C. Liu, M. Rohlfing, Phys. Rev. Lett. 112, 228301 (2014)
X. Blase, C. Attaccalite, V. Olevano, Phys. Rev. B 83, 115103 (2011)
M. Rohlfing, S.G. Louie, Phys. Rev. B 62, 4927 (2000)
K. Matsui, Y. Segawa, K. Itami, J. Am. Chem. Soc. 136, 16452 (2014)
G. Povie, Y. Segawa, T. Nishihara, Y. Miyauchi, K. Itami, Science 356, 172 (2017)
S. Ono, Y. Noguchi, R. Sahara, Y. Kawazoe, K. Ohno, Compt. Phys. Commun. 189, 20 (2015)
Y. Noguchi, K. Ohno, Phys. Rev. A 81, 045201 (2010)
Y. Noguchi, O. Sugino, M. Nagaoka, S. Ishii, K. Ohno, J. Chem. Phys. 137, 024306 (2012)
Y. Noguchi, O. Sugino, H. Okada, M. Matsuo, J. Phys. Chem. C. 117, 15362 (2013)
Y. Noguchi, M. Hiyama, H. Akiyama, N. Koga, J. Chem. Phys. 141, 044309 (2014)
Y. Noguchi, M. Hiyama, H. Akiyama, Y. Harada, N. Koga, J. Chem. Theory Comput. 11, 1668 (2015)
Y. Noguchi, O. Sugino, J. Chem. Phys. 142, 064313/1 (2015)
D. Hirose, Y. Noguchi, O. Sugino, Phys. Rev. B 91, 205111/1 (2015)
D. Hirose, Y. Noguchi, O. Sugino, J. Chem. Phys. 146, 044303/1 (2017)
R. Kuwahara, Y. Noguchi, K. Ohno, Phys. Rev. B 94, 121116/1 (2016)
Y. Noguchi, O. Sugino, J. Phys. Chem. C. 121, 20687 (2017)
Y. Noguchi, O. Sugino, J. Chem. Phys. 146, 144304/1 (2017)
E. Kayahara, T. Iwamoto, H. Takaya, T. Suzuki, M. Fujitsuka, T. Majima, N. Yasuda, N. Matsuyama, S. Seki, S. Yamago, Nat. Chem. 4, 2694 (2013)
L.J. Sham, T.M. Rice, Phys. Rev. 144, 708 (1966)
F. Herman, S. Skillman, Atomic structure calculations (Prentice-Hall, New Jersey, 1963)
A. Castro, A. Rubio, M.J. Stott, Can. J. Phys. 81, 1151 (2003)
C.A. Rozzi, D. Varsano, A. Marini, E.K.U. Gross, A. Rubio, Phys. Rev. B 73, 205119 (2006)
A.D. Becke, J. Chem. Phys. 98, 5648 (1993)
T.H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989)
M.J. Frisch et al., Gaussian 09 Revision C.1 (Gaussian Inc., Wallingford, CT, 2009)
I.S. Dhillon, B.N. Parlett, Linear Algebra Appl. 387, 1 (2004)
E.R. Davidson, J. Comput. Phys. 17, 87 (1975)
F. Bruneval, S.M. Hamed, J.B. Neaton, J. Chem. Phys. 142, 244101 (2015)
D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 11, 3290 (2015)
M. Gruning, A. Marini, X. Gonze, Nano Lett. 9, 2820 (2015)
S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys. 55, 117 (1981)
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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2018-90112-y .
Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.
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Noguchi, Y., Hirose, D. & Sugino, O. Optical properties of six isomers of three dimensionally delocalized π-conjugated carbon nanocage. Eur. Phys. J. B 91, 125 (2018). https://doi.org/10.1140/epjb/e2018-90112-y
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DOI: https://doi.org/10.1140/epjb/e2018-90112-y