分子の電気伝導の理論

• Project/Area Number: 14740195
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: 固体物性Ⅰ(光物性・半導体・誘電体)
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: 小林 伸彦 独立行政法人産業技術総合研究所, ナノテクノロジー研究部門, 研究員 (10311341)
• Project Period (FY): 2002 – 2004
• Project Status: Completed (Fiscal Year 2004)
• Budget Amount: ¥3,300,000 (Direct Cost: ¥3,300,000); Fiscal Year 2004: ¥600,000 (Direct Cost: ¥600,000); Fiscal Year 2003: ¥600,000 (Direct Cost: ¥600,000); Fiscal Year 2002: ¥2,100,000 (Direct Cost: ¥2,100,000)
• Keywords: 分子 / 電気伝導 / 第一原理計算

Research Abstract

単一分子の電気伝導特性を理論的に解明するために、非平衡系のための、密度汎関数法に基づく第一原理電子状態計算理論を発展させてきた。特に非平衡グリーン関数法、リカージョン伝達行列法、Lippmann-Schwinger法など電気伝導のための独自の第一原理計算手法を発展させ整備している。局在基底を用いた非平衡グリーン関数法は大規模計算に適していて数百原子を取り扱うことができる。また、2次元平面波基底1次元実空間を利用するリカージョン伝達行列法やLippmann-Schwinger法は高精度の計算が可能である。
これらの計算手法を用いて原子・分子接合系の電気伝導特性を解析し、分子の吸着サイト依存性や電極接合部の不純物効果、電流電圧特性、ポテンシャルドロップ、ミクロな電界分布を解明してきた。

Research Products

• [Journal Article] Adsorption states of dialkyl ditelluride autooxidized monolayers on Au(111) (2005)
  • Author(s): T.Nakamura, T.Miyamae, I.Nakai, H.Kondo, T.Kawamoto, N.Kobayashi, S.Yasuda, D.Yoshimura, T.Ohta, H.Nozoe, M.Matsumoto
  • Journal Title: Langmuir 21 Pages: 2344-2344
• [Journal Article] Theory of quantum conductance of atomic and molecular bridges (2005)
  • Author(s): M.Tsukada, K.Tagami, K.Hirose, N.Kobayashi
  • Journal Title: Journal of the Physical Society of Japan 74 Pages: 74-74
  • NAID: 110001979493
• [Journal Article] Alkyl chain conformation and electronic structure of octyl heavy chalcogenolate monolayers adsorbed on Au(111) (2005)
  • Author(s): T.Nakamura, T.Miyamae, D.Yoshimura, N.Kobayashi, H.Nozoe, M.Matsumoto
  • Journal Title: Langmuir 21(印刷中)
• [Journal Article] Theory for Electron Hopping through Nanometer-scale Contacts --- from Tunneling regime to Ballistic regime --- (2005)
  • Author(s): K.Hirose, N.Kobayashi
  • Journal Title: Physica E 464(印刷中)
• [Journal Article] First-principles calculation of electron emission from atoms adsorbed on metallic electrode (2004)
  • Author(s): N.Kobayashi, K.Hirose, M.Tsukada
  • Journal Title: Applied Surface Science 237 Pages: 572-572
• [Journal Article] First-principles theory for quantum transport through Al atomic wire mixed with various atoms (2004)
  • Author(s): K.Hirose, N.Kobayashi, M.Tsukada
  • Journal Title: Thin Solid Films 464 Pages: 255-255
• [Journal Article] Ab initio calculations for quantum transport through atomic bridges by the recursion transfer-matrix method (2004)
  • Author(s): K.Hirose, N.Kobayashi, M.Tsukada
  • Journal Title: Physical Review B 69 Pages: 245412-245412
• [Journal Article] Theoretical investigation of electron transport through an organic molecule : Effect of the contact structure (2004)
  • Author(s): J.Nara, W.T.Geng, H.Kino, N.Kobayashi, T.Ohno
  • Journal Title: Journal of Chemical Physics 121 Pages: 6485-6485
• [Publications] J.Nara, H.Kino, N.Kobayashi, M.Tsukada, T.Ohno: "Theoretical Investigation of Contact Effects in Conductance of Single Organic Molecule"Thin Sold Films. 438. 221 (2003)
• [Publications] N.Kobayashi, K.Hirose, M.Tsukada: "First-principles calculation of electron emission from atoms adsorbed on metallic electrode"Appl.Surf.Sci. (印刷中).
• [Publications] K.Hirose, N.Kobayashi, M.Tsukada: "First-principles theory for quantum transport through Al atomic wire mixed with various atoms"Thin Sold Films. (印刷中).
• [Publications] K.Hirose, N.Kobayashi, M.Tsukada: "Ab initio calculations for quantum transport through atomic bridges by the recursion transfer-matrix method"Phys.Rev.B. (印刷中).
• [Publications] T.Nakamura, S.Yasuda, T.Miyamae, H.Nozoye, N.Kobayashi, H.Konkoh, I.Nakai, T.Ohta, D.Yoshimura, M.Matsumoto: "Effective Insulating Properties of Autooxidized Monolayers Using Organic Ditellurides"Journal of American Chemical Society. 124. 12642 (2002)
• [Publications] J.Nara, H.Kino, N.Kobayashi, M.Tsukada, T.Ohno: "Theoretical Investigation of Contact Effects in Conductance of Single Organic Molecule"Thin Sold Films. (印刷中).