메뉴 건너뛰기




Volumn 73, Issue 8, 2004, Pages 2089-2092

A possible origin of carrier doping into DNA

Author keywords

Anderson localization; DNA; Electronic structures; Semiconductor physics; Transport properties

Indexed keywords

DNA; METAL ION;

EID: 20044371683     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.73.2089     Document Type: Article
Times cited : (24)

References (30)
  • 18
    • 20044374155 scopus 로고    scopus 로고
    • note
    • 4 K), the carrier concentration is negligible at room temperature (∼300 K) and carrier motion requires an external field to be activated.
  • 20
    • 20044390527 scopus 로고    scopus 로고
    • note
    • The Gaussian98 program package was used for unrestricted Hartree-Fock (UHF) calculations for DNA molecules in the presence of hydrated and anhydrous cations. The 6-31 G(d) basis set was employed. For the case of the hydrated divalent cation systems, the atomic positions of the DNA were fixed, while those of the divalent cation and of the water molecules were optimized. For the case of systems including an anhydrous cation, the atomic coordinates of the guanine bases and both termini of the DNA chain were fixed during the structural relaxation, whereas the positions of the other atoms were optimized. The charge of the whole system was +1e (i.e., the summation of -1e coming from the formal charge of an anionic phosphate and +2e from that of a cation, Mg, Ca, or Zn).
  • 21
    • 20044368608 scopus 로고    scopus 로고
    • note
    • The SIESTA 0.12 program was employed for the DFT calculations of DNA with a hydrated Mg cation. Troullier-Martins pseudopotentials and the generalized gradients approximation (GGA) on the exchange-correlation functional after Perdew, Burke and Ernzerhof, were used. The confinement energy of numerical double-zeta pseudoatomic orbitals with polarized functions was chosen to be 50 meV. The value of the cutoff energy was 120 Ry. The initial atomic coordinates of a guasonine dimer were extracted from the atomic coordinates of poly(dG)-poly(dC), taking the A-form or B-form of the DNA. For the case of hydrated divalent cation systems, the atomic positions of the DNA were fixed, while those of the divalent cation and of the water molecules were optimized.
  • 22
    • 20044393458 scopus 로고    scopus 로고
    • note
    • 2+ in our energy scale. Therefore our conclusions hold also in the case of the double-stranded structure in long DNA chains.
  • 23
    • 20044393785 scopus 로고    scopus 로고
    • note
    • The HOMO is mainly located at guasonine base molecules and the LUMO is located at hydrated Mg in the nonmagnetic state. In the ferromagnetic and antiferromagnetic state, the SOMO is located at the anhydrous Mg, while the LUMO is located at the guasonine base. Details are shown in Fig. 1 for the nonmagnetic and ferromagnetic cases.
  • 24
    • 20044377566 scopus 로고    scopus 로고
    • note
    • z = 1).
  • 25
    • 20044390711 scopus 로고    scopus 로고
    • note
    • Reference 16 gives 270 meV for the HOMO band width for optimized periodic acid poly(dG)-poly(dC) in GGA. Unoptimized structures can give much larger band widthes. The band width must be discussed according to the experimental structure.
  • 30
    • 0038390088 scopus 로고    scopus 로고
    • and references therein
    • Y. Asai: J. Phys. Chem. 107 (2003) 4647, and references therein.
    • (2003) J. Phys. Chem. , vol.107 , pp. 4647
    • Asai, Y.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.