A combined DFT/Green's function study on electrical conductivity through DNA duplex between Au electrodes

被引：12
|
作者：
Tsukamoto, Takayuki [1 ]
Ishikawa, Yasuyuki [2 ]
Sengoku, Yasuo [1 ]
Kurita, Noriyuki [1 ]
机构：
[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Aichi 4418580, Japan
[2] Univ Puerto Rico, Dept Chem, UPR Stn, San Juan, PR 00931 USA
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 474卷 / 4-6期
关键词：
HYDRATING WATER-MOLECULES; CHARGE-TRANSFER; HOLE TRANSFER; THEORETICAL-ANALYSIS; CONDUCTANCE; TRANSPORT; STATES; CONFORMATION; MIGRATION; SEQUENCE;
D O I：
10.1016/j.cplett.2009.04.071
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Electrical conducting properties of DNA duplexes sandwiched between Au electrodes have been investigated by use of first-principles molecular simulation based on DFT and Green's function to elucidate the origin of their base sequence dependence. The theoretically simulated effects of DNA base sequence on the electrical conducting properties are in qualitative agreement with experiment. The HOMOs localized on Guanine bases have the major contribution to the electrical conductivity through DNA duplexes. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：362 / 365
页数：4
相关论文
共 8 条
  • [1] Effect of hydration on electrical conductivity of DNA duplex: Green's function study combined with DFT
    Maeda, Yaku
    Okamoto, Akisumi
    Hoshiba, Yasuhiro
    Tsukamoto, Takayuki
    Ishikawa, Yasuyuki
    Kurita, Noriyuki
    COMPUTATIONAL MATERIALS SCIENCE, 2012, 53 (01) : 314 - 320
  • [2] Charge Conducting Properties of Hydrated DNA Duplex Between Au Electrodes Obtained by Molecular Simulations and Green's Function Theory
    Tsukamoto, Takayuki
    Wakabayashi, Hajime
    Sengoku, Yasuo
    Kurita, Noriyuki
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (10) : 2058 - 2067
  • [3] A combined Green's function/density-functional theory study of electrical conducting properties of solvated single molecules tethered to Au electrodes
    Hoshiba, Yasuhiro
    Maeda, Yaku
    Hamada, Katsuhiro
    Fukuoka, Shouichi
    Ishikawa, Yasuyuki
    Kurita, Noriyuki
    CHEMICAL PHYSICS LETTERS, 2012, 521 : 39 - 44
  • [4] Geometry dependent current-voltage characteristics of ZnO nanostructures: A combined nonequilibrium Green's function and density functional theory study
    Yang, Zhiwen
    Wen, Bin
    Melnik, Roderick
    Yao, Shan
    Li, Tingju
    APPLIED PHYSICS LETTERS, 2009, 95 (19)
  • [5] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory
    Nakanishi, Yasuyuki
    Matsui, Toru
    Kitagawa, Yasutaka
    Shigeta, Yasuteru
    Saito, Toru
    Kataoka, Yusuke
    Kawakami, Takashi
    Okumura, Mitsutaka
    Yamaguchi, Kizashi
    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2011, 84 (04) : 366 - 375
  • [6] Resistance of Ag-silicene-Ag junctions: A combined nonequilibrium Green's function and Boltzmann transport study
    Wang, Yun-Peng
    Fry, J. N.
    Cheng, Hai-Ping
    PHYSICAL REVIEW B, 2013, 88 (12)
  • [7] The Kubo-Greenwood spin-dependent electrical conductivity of 2D transition-metal dichalcogenides and group-IV materials: A Green's function study
    Bui Dinh Hoi
    Yarmohammadi, Mohsen
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2018, 451 : 57 - 64
  • [8] Topology effects of interface and gate voltage on electrical transport through the CNT/C60/CNT junction using the Green's function method
    Shokri, A. A.
    Nikzad, Sh.
    JOURNAL OF APPLIED PHYSICS, 2011, 110 (02)
1