List of Publications

 

Further details about some of the topics we are currently working on can be found on my homepage.

 

http://diamond.kist.re.kr/~mizuseki/nanowire.html

http://diamond.kist.re.kr/~mizuseki/mizuseki.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.

 

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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-Cyclodextrin 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, 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.

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.

 

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.

    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.

    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.

    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”, Chin. 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.

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.

O. V. Pupysheva, A. V. Dmitriev, A. A. Farajian, H. Mizuseki, and Y. Kawazoe, “Transition between N- and Z-shaped Current-voltage Characteristics in Semiconductor Multiple-quantum-well Structures”, J. Appl. Phys., 100 (2006) 033718.

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe, “Self-consistent Study of Single Molecular Transistor Modulated by Transverse Field”, J. Chem. Phys., 125 (2006) 084710.

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe,  “First-principles Study of Phenyl Ethylene Oligomers as Current-switch”, Phys. Lett. A 359 (2006) 487-493.

    Y. X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe, “Quantum Length Dependence of Conductance in Oligomers: First-principles Calculations”, Phys. Rev. B, 75 (2007) 245407.

    J. F. Ye, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe, “Excess Polarizabilities Upon Excitation from the Ground State to the First Dipole-allowed Excited State of Diphenylpolyenes”, Int. J. Quantum Chem., 107 (2007) 2006-2014.

A. A. Farajian, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, T. Hashizume, and B. I. Yakobson, “Gate-induced Switching and Negative Differential Resistance in a Single-Molecule Transistor: Emergence of Fixed and Shifting States with Molecular Length”, J. Chem. Phys. 127 (2007) 024901.

Y. Y. Liang, F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe, “Ab Initio Study of Single-Molecule Rotation Switch based on Nonequilibrium Green's Function Theory”, J. Chem. Phys. 127 (2007) 084107.

S. U. Lee, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe, “Control of Electron Transport by Manipulating the Conjugated Framework”, J. Phys. Chem. C. 111 (2007) 15397-15403.

 

 

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)-Porphyrin”, 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.

 

 

 

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.

 

 

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.

 

  

 

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. F. 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.

 R. V. Belosludov, A. A. Farajian, H. Mizuseki, K. Miki, and Y. Kawazoe, “Two-Stage Electronic and Transport Properties of Bismuth Nanolines for Applications in Molecular Electronics, Phys. Rev. B, 75 (2007) 113411.

 

 

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.

 

 

 

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.

   

 

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., 36 (2006) 152-158.

 

 

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.