List of publications of our group

1
List of publications of our group
1http//www-lab.imr.edu/mizuseki/nanowire.html

• Molecular Enamel Wire (Covered Wire)
• R. V. Belosludov, H. Mizuseki, K. Ichinoseki,
  and Y. Kawazoe, Theoretical Study on Inclusion
  Complex of Polyaniline Covered by Cyclodextrins
  for Molecular Device, Jpn. J. Appl. Phys., 41
  (2002) 2739-2741.
• R. V. Belosludov, H. Sato, A. A. Farajian, H.
  Mizuseki, K. Ichinoseki, and Y. Kawazoe,
  Molecular Enamel Wires for Electronic Devices
  Theoretical Study, Jpn. J. Appl. Phys., 42
  (2003) 2492-2494.
• R. V. Belosludov, H. Sato, A. A. Farajian, H.
  Mizuseki, and Y. Kawazoe, Theoretical Study of
  Insulated Wires based on Polymer Chains
  Encapsulated in Molecular Nanotubes, Thin Solid
  Films, 438-439 (2003) 80-84.
• R. V. Belosludov, H. Sato, A. A. Farajian, H.
  Mizuseki, and Y. Kawazoe, Theoretical Study of
  Molecular Enamel Wire based on Polythiophene-Cyclo
  dextrin Inclusion Complexes, Mol. Cryst. Liq.
  Cryst., 406 (2003) 195-204.
• R. V. Belosludov, A. A. Farajian, H. Mizuseki,
  K. Ichinoseki, and Y. Kawazoe, Electron
  Transport in Molecular Enamel Wires, Jpn. J.
  Appl. Phys., 43 (2004) 2061-2063.
• R. V. Belosludov, A. A. Farajian, Y. Kikuchi, H.
  Mizuseki, and Y. Kawazoe, Realization of
  Molecular Interconnection for Molecular
  Electronics Theoretical Aspects, Comput. Mater.
  Sci., 36 (2006) 130-134.

2
List of publications of our group
2http//www-lab.imr.edu/mizuseki/nanowire.html

• Transport Properties
• A. A. Farajian, K. Esfarjani, H. Mizuseki, and
  Y. Kawazoe, Electron-interaction Effects on
  Transport Characteristics of Nanotubes, Physica
  B, 323 (2002) 242-243.
• A. A. Farajian, R. V. Belosludov, H. Mizuseki,
  and Y. Kawazoe, Electronic Transport through
  Benzene Molecule Effect of Gold Contacts,
  Physica E, 18 (2003) 253-254.
• A. A. Farajian, B. I. Yakobson, H. Mizuseki, and
  Y. Kawazoe, Electronic Transport through Bent
  Carbon Nanotubes Nanoelectromechanical Sensors
  and Switches, Phys. Rev. B, 67 (2003) 205423.
• A. A. Farajian, H. Mizuseki, and Y. Kawazoe,
  Electronic Transport Properties of a
  Metal-Semiconductor Carbon Nanotube
  Heterojunction, Physica E, 22 (2004) 675-678.
• R. V. Belosludov, A. A. Farajian, H. Baba, H.
  Mizuseki, and Y. Kawazoe, Electronic and
  Transport Properties of Doped Organic Molecules
  for Molecular Wire Applications, Jpn. J. Appl.
  Phys., 44 (2005) 2823-2825.
• A. A. Farajian, R. V. Belosludov, H. Mizuseki,
  and Y. Kawazoe, A General-Purpose Approach for
  Calculating Transport in Contact-Molecule-Contact
  Systems TARABORD Implementation and Application
  to a Polythiophene-Based Nanodevice, Thin Solid
  Films, 499 (2006) 269-274.

3
List of publications of our group
3http//www-lab.imr.edu/mizuseki/nanowire.html

• Transport Properties
• H. Chen, J. Q. Lu, J. Wu, R. Note, H. Mizuseki,
  and Y. Kawazoe, Control of Substituent Ligand
  over Current through Molecular Devices An Ab
  Initio Molecular Orbital Theory, Phys. Rev. B,
  67 (2003) 113408.
• W. W. Cheng, X. Y. Liao, H. Chen, R. Note, H.
  Mizuseki, and Y. Kawazoe, Electron Transport
  through Heterocyclic Molecule Ab Initio
  Molecular Orbital Theory, Phys. Lett. A 326
  (2004) 412-416.
• Y. X. Liao, H. Chen, R. Note, H. Mizuseki, and
  Y. Kawazoe, Current-voltage Characteristics of
  Molecular Devices at Low Bias, Chinese Phys.
  Lett. 21 (2004) 1247-1250.
• W. W. Cheng, H. Chen, R. Note, H. Mizuseki, and
  Y. Kawazoe, Electron Transport through Molecular
  Wire Effect of Isomery, Physica E 25 (2005)
  643-646.
• F. Jiang, Y. X. Zhou, H. Chen, R. Note, H.
  Mizuseki, and Y. Kawazoe, Ab Initio Study of
  Molecule Transport Characteristics based on
  Nonequilibrium Green's Function Theory, Phys.
  Rev. B, 72 (2005) 155408.

4
List of publications of our group
4http//www-lab.imr.edu/mizuseki/nanowire.html

• Connection between Organic Molecule and Metal
  Electrode
• C. Majumder, T. M. Briere, H. Mizuseki, and Y.
  Kawazoe, Structural Investigation of Thiophene
  Thiol Adsorption on Au-nanocluster Influence of
  Back Bonds, J. Chem. Phys., 117 (2002)
  2819-2822.
• C. Majumder, T. M. Briere, H. Mizuseki, and Y.
  Kawazoe, Interactions of a Conjugated Molecular
  Diode with Small Metal Clusters of Cu, Ag, and
  Au First-principles Calculations, J. Chem.
  Phys., 117 (2002) 7669-7675.
• C. Majumder, H. Mizuseki, and Y. Kawazoe,
  Thiophene Thiol on the Au(111) Surface
  Size-Dependent Adsorption Study, J. Chem. Phys.,
  118 (2003) 9809-9813.

5
List of publications of our group
5http//www-lab.imr.edu/mizuseki/nanowire.html

• Self-assembled Nanowires on Si(001)
• J.-T. Wang, H. Mizuseki, Y. Kawazoe, T.
  Hashizume, M. Naitoh, D.-S. Wang, and E.-G. Wang,
  Stability of Sb Line Structures on Si(001),
  Phys. Rev. B, 67 (2003) 193307.
• J.-T. Wang, E. G. Wang, D. S. Wang, H. Mizuseki,
  Y. Kawazoe, M. Naitoh, and S. Nishigaki, Dynamic
  Ad-Dimer Twisting Assisted Nanowire Self-Assembly
  on Si(001), Phys. Rev. Lett., 94 (2005) 226103.
• J.-T. Wang, D.-S. Wang, E.-G. Wang, H. Mizuseki,
  Y. Kawazoe, M. Naitoh, and S. Nishigaki, Dynamic
  Formation Process of Bi Line Structure on Si(100)
  Surface, Comput. Mater. Sci., 36 (2006) 135-138.
• J.-T. Wang, C. Chen, E. G. Wang, D.-S. Wang, H.
  Mizuseki, and Y. Kawazoe, Two-Stage Rotation
  Mechanism for Group-V Precursor Dissociation on
  Si(001), Phys. Rev. Lett., 97 (2006) 046103.

6
List of publications of our group
6http//www-lab.imr.edu/mizuseki/nanowire.html

• Molecular Rectifier
• C. Majumder, H. Mizuseki, and Y. Kawazoe,
  Molecular Scale Rectifier Theoretical Study,
  J. Phys. Chem. A, 105 (2001) 9454-9459.
• H. Mizuseki, K. Niimura, C. Majumder, and Y.
  Kawazoe, Theoretical Study of the Alkyl
  Derivative C37H50N4O4 Molecule for Use as a
  Stable Molecular Rectifier Geometric and
  Electronic Structures, Comput. Mater. Sci., 27
  (2003) 161-165.
• H. Mizuseki, N. Igarashi, C. Majumder, R. V.
  Belosludov, A. A. Farajian, and Y. Kawazoe,
  Theoretical Study of a Donor - Spacer - Acceptor
  Structure Molecule for Use as a Stable Molecular
  Rectifier Geometric and Electronic Structures,
  Thin Solid Films, 438-439 (2003) 235-237.
• H. Mizuseki, K. Niimura, C. Majumder, R. V.
  Belosludov, A. A. Farajian, and Y. Kawazoe,
  Theoretical Study of Donor - Spacer - Acceptor
  Structure Molecule for Stable Molecular
  Rectifier, Mol. Cryst. Liq. Cryst., 406 (2003)
  205-211.
• C. Majumder, H. Mizuseki, and Y. Kawazoe,
  Effect of Substituent Groups on the Electronic
  Properties of a Molecular Device An Ab Initio
  Theoretical Study, J. Mol. Struct. 681 (2004)
  65-69.

7
List of publications of our group
7http//www-lab.imr.edu/mizuseki/nanowire.html

• Porphyrin Molecule as a Building Block
• H. Mizuseki, R. V. Belosludov, A. A. Farajian,
  N. Igarashi, J.-T. Wang, H. Chen, C. Majumder, S.
  Miura, and Y. Kawazoe, Molecular Orbital
  Analysis of Frontier Orbitals for Molecular
  Electronics A Case Study of Unimolecular
  Rectifier and Photovoltaic Cell, Sci. Technol.
  Adv. Mater., 4 (2003) 377-382.
• Y. Kikuchi, R. V. Belosludov, A. A. Farajian, H.
  Mizuseki, and Y. Kawazoe, Structure and
  Electronic Properties of Metal Di-(4-Thiophenyl)-P
  orphyrin, Mol. Sim., 30 (2004) 929-933.
• H. Mizuseki, R. V. Belosludov, A. A. Farajian,
  N. Igarashi, and Y. Kawazoe, Theoretical Study
  on Junctions in Porphyrin Oligomers for Nanoscale
  Devices, Mater. Sci. Eng., C 25 (2005) 718-721.

8
List of publications of our group
8http//www-lab.imr.edu/mizuseki/nanowire.html

• Molecular Switch
• C. Majumder, H. Mizuseki, and Y. Kawazoe,
  Bipyridinium Molecular Switch Ab-initio
  Electronic Structure Calculation, Mater. Trans.,
  42 (2001) 2276-2278.
• Molecular Resonant Tunneling Diode
• C. Majumder, H. Mizuseki, and Y. Kawazoe,
  Theoretical Analysis for a Molecular Resonant
  Tunneling Diode, Jpn. J. Appl. Phys., 41 (2002)
  2770-2773.
• C. Majumder, T. M. Briere, H. Mizuseki, and Y.
  Kawazoe, Molecular Resistance in a Molecular
  Diode A Case Study of the Substituted
  Phenylethynyl Oligomer, J. Phys. Chem., 106
  (2002) 7911-7914.
• Molecular Logic
• J. Q. Lu, H. Chen, J. Wu, H. Mizuseki, and Y.
  Kawazoe, Ab Initio Modeling of Real Molecular
  Logic Devices, Mater. Trans., 42 (2001)
  2270-2275.

9
List of publications of our group
9http//www-lab.imr.edu/mizuseki/nanowire.html

• Molecular Photovoltaic Cell
• H. Mizuseki, N. Igarashi, R. V. Belosludov, A.
  A. Farajian, and Y. Kawazoe, Theoretical Study
  of Phthalocyanine - Fullerene Complex for a High
  Efficiency Photovoltaic Device Using Ab Initio
  Electronic Structure Calculation, Synthetic
  Metals, 138 (2003) 281-283.
• H. Mizuseki, N. Igarashi, R. V. Belosludov, A.
  A. Farajian, and Y. Kawazoe, Theoretical Study
  of Chlorin-Fullerene Supramolecular Complexes for
  Photovoltaic Devices, Jpn. J. Appl. Phys., 42
  (2003) 2503.
• H. Mizuseki, N. Igarashi, C. Majumder, R. V.
  Belosludov, A. A. Farajian, J.-T. Wang, H. Chen,
  and Y. Kawazoe, Simulation Study on Geometric
  and Electronic Structure of Photovoltaic
  Molecules in Organic and Polymeric Materials and
  Devices - Optical, Electrical and Optoelectronic
  Properties, pp.199-203, Edited by G. E. Jabbour,
  S. A. Carter, J. Kido, S.-T. Lee, and N. S.
  Sariciftci, Materials Research Society Symposium
  Proceedings Vol. 725.
• H. Mizuseki, R. V. Belosludov, A. A. Farajian,
  N. Igarashi, J.-T. Wang, H. Chen, C. Majumder, S.
  Miura, and Y. Kawazoe, Molecular Orbital
  Analysis of Frontier Orbitals for Molecular
  Electronics A Case Study of Unimolecular
  Rectifier and Photovoltaic Cell, Sci. Technol.
  Adv. Mater., 4 (2003) 377-382.

10
List of publications of our group
10http//www-lab.imr.edu/mizuseki/nanowire.html

• Genetic Algorithm Approach
• H. Mizuseki, N. Igarashi, R. V. Belosludov, A.
  A. Farajian, and Y. Kawazoe, Genetic Algorithm
  Approach to Aromatic Molecules for Nanoscale
  Device, Mater. Sci. Eng., C, 23 (2003) 807-809.

11
List of publications of our group
11http//www-lab.imr.edu/mizuseki/nanowire.html

• Carbon Nanotube
• O. V. Pupysheva, A. A. Farajian, H. Nejo, H.
  Mizuseki, and Y. Kawazoe, Interaction of
  Single-Walled Carbon Nanotubes with Alkylamines
  An ab initio Study, Thin Solid Films, 499 (2006)
  256-258.
• M. Khazaei, A. A. Farajian, H. Mizuseki, and Y.
  Kawazoe, Cs Doping Effects on Electronic
  Structure of Thin Nanotubes, Comput. Mater.
  Sci., 35 (2006) 152-158.

12
List of publications of our group
12http//www-lab.imr.edu/mizuseki/nanowire.html

• Ferrocene
• T. Uehara, R. V. Belosludov, A. A. Farajian, H.
  Mizuseki, and Y. Kawazoe, Electronic and
  Transport Properties of Ferrocene Theoretical
  Study, Jpn. J. Appl. Phys., 45 (2006) 3768-3771.

13
Acknowledgments
The authors are also grateful for the continuous
support of the HITACHI SR8000-G1/64
supercomputing facility by the Computer Science
Group at the Institute for Materials Research,
Tohoku University.
This study was performed through Special
Coordination Funds for Promoting Science and
Technology from the Ministry of Education,
Culture, Sports, Science and Technology of the
Japanese Government.
Research project on active atom-wire
interconnects for a new-generation information
processing platform
http//www-lab.imr.edu/mizuseki/nanowire.html