TY - GEN
T1 - An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA
AU - Teramae, Hiroyuki
AU - Aoki, Yuriko
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant Number 16K05666.
Publisher Copyright:
© 2017 Author(s).
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/11/28
Y1 - 2017/11/28
N2 - As an attempts at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) double helix including sodium atoms as counter cation, hereafter referred as (poly-(dG)poly-(dC), double helix model polymer is performed by means of ab initio Hartree-Fock crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and ions are included in the calculations. Energy band structures are calculated at 3-21G and 6-31G levels. It is significant that the bottom of the lowest conduction band at the Γ point of the first Brillouin zone has almost zero energy value. The effective masses of the hole and electron at the Γ point is 13.7 and 9.53. Both values are relatively large, therefore, the band conductions are expected not to be effective in this model-DNA backbone.
AB - As an attempts at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) double helix including sodium atoms as counter cation, hereafter referred as (poly-(dG)poly-(dC), double helix model polymer is performed by means of ab initio Hartree-Fock crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and ions are included in the calculations. Energy band structures are calculated at 3-21G and 6-31G levels. It is significant that the bottom of the lowest conduction band at the Γ point of the first Brillouin zone has almost zero energy value. The effective masses of the hole and electron at the Γ point is 13.7 and 9.53. Both values are relatively large, therefore, the band conductions are expected not to be effective in this model-DNA backbone.
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U2 - 10.1063/1.5012302
DO - 10.1063/1.5012302
M3 - Conference contribution
AN - SCOPUS:85038817120
T3 - AIP Conference Proceedings
BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
A2 - Simos, Theodore E.
A2 - Simos, Theodore E.
A2 - Simos, Theodore E.
A2 - Monovasilis, Theodore
A2 - Kalogiratou, Zacharoula
PB - American Institute of Physics Inc.
T2 - International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Y2 - 21 April 2017 through 25 April 2017
ER -