Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (2): 279.doi: 10.7503/cjcu20180673
• Physical Chemistry • Previous Articles Next Articles
CHENG Yingying, LIU Haiying*(), TIAN Yigeng, LIU Zhongqi, LI Qingxin
Received:
2018-10-08
Online:
2019-02-10
Published:
2018-11-26
Contact:
LIU Haiying
E-mail:ss_liuhy@ujn.edu.cn
Supported by:
CLC Number:
TrendMD:
CHENG Yingying,LIU Haiying,TIAN Yigeng,LIU Zhongqi,LI Qingxin. Theoretical Study on Enhancement Effect of Amino Modification of Adenine on Conductivity of DNA†[J]. Chem. J. Chinese Universities, 2019, 40(2): 279.
Fig.2 Schematic illustration of two-probe systems in charge transport calculation(A) The transverse charge transport model; (B) the longitudinal charge transport model.
Base and base pair | VIP/eV | AIP/eV | Edef/eV | Eb/eV |
---|---|---|---|---|
A | 8.30 | 8.11 | 0.19 | - |
D | 7.59 | 7.30 | 0.29 | - |
G | 7.94 | 7.68 | 0.26 | - |
AT | 7.87 | 7.70 | 0.17 | 0.46(0.52[ |
DT | 7.16 | 6.90 | 0.26 | 0.55 |
GC | 7.28 | 6.92(6.90[ | 0.36 | 1.00 |
Table 1 Comparison of the adiabatic ionization potentials(AIP), vertical ionization potentials(VIP), deformation energies(Edef) and binding energies(Eb)
Base and base pair | VIP/eV | AIP/eV | Edef/eV | Eb/eV |
---|---|---|---|---|
A | 8.30 | 8.11 | 0.19 | - |
D | 7.59 | 7.30 | 0.29 | - |
G | 7.94 | 7.68 | 0.26 | - |
AT | 7.87 | 7.70 | 0.17 | 0.46(0.52[ |
DT | 7.16 | 6.90 | 0.26 | 0.55 |
GC | 7.28 | 6.92(6.90[ | 0.36 | 1.00 |
Base pair | EHOMO/eV | ELUMO/eV | Egap/eV | VIP/eV |
---|---|---|---|---|
GAG | -6.35 | -0.86 | 5.49 | 6.89 |
GDG | -5.89 | -0.95 | 4.94 | 6.40 |
Table 2 Comparison of HOMO-LUMO gaps, VIP of three-layer stacked base pairs GAG and GDG, calculated by M06-2X/B3LYP*
Base pair | EHOMO/eV | ELUMO/eV | Egap/eV | VIP/eV |
---|---|---|---|---|
GAG | -6.35 | -0.86 | 5.49 | 6.89 |
GDG | -5.89 | -0.95 | 4.94 | 6.40 |
Fig.6 Absorption spectra of AT(a) and DT(b) in the ultraviolet region between 200 and 310 nm determined from the CIS resultsBlack and red solid triangles represent positions assigned to π→π* charge-transfer transition of AT and DT, respectively. H-0: HOMO, L+0: LUMO, L+3: LUMO+3, other markers are similar, and percentages represent proportions of transitions.
Fig.8 Energy levels of AT and DT junctions for the transverse transport model in the energy region of -4.0―4.0 eV under 0 and 0.5 V biasesThe average Fermi level is set as zero.
Fig.10 Transmission spectra of 3-layer stacked GAG(A) and GDG(B) junctions at zero bias for the longitudinal electronic transport modelThe dotted dots on the top of each picture represent the molecular projected self-consistent Hamiltonian(MPSH) eigenvalue positions. The solid dots represent the occupied molecular orbital energies and the hollow dots correspond to the unoccupied molecular orbital energies.
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