東北大学金属材料研究所川添研究室-Institute for Materials Research, Tohoku University Kawazoe Laboratory

1. Ferromagnetic Spin Coupling in the Manganese Trimer Ion Evidenced by Photodissociation Spectroscopy

   J. Chem. Phys., 118[5] (2003) pp.2180-2185

   Akira Terasaki, Tina Marie Briere, Maria Kulawik, Shinichirou Minemoto, Kensuke Tono, Akira Matsushita and Tamotsu Kondow

2. Formation and Structural Observation of Cesium Encapsulated Single-walled Carbon Nanotubes

   Chem. Commun., 1 (2003) pp.152-153

   Goo-Hwan Jeong, Rikizo Hatakeyama, Takamichi Hirata, Kazuyuki Tohji, Kenichi Motomiya, Toshie Yaguchi and Yoshiyuki Kawazoe

3. Realization of Prediction of Materials Properties by ab initio Computer Simulation

   Bull. Mater. Sci., 26[1] (2003) pp.13-17

   Yoshiyuki Kawazoe

4. Electronic Properties of Magnetically Doped Nanotubes

   Bull. Mater. Sci., 26[1] (2003) pp.105-107

   Keivan Esfarjani, Zhen Chen and Yoshiyuki Kawazoe

5. Novel Caged Clusters of Silicon: Fullerenes, Frank-Kasper Polyhedron and Cubic

   Bull. Mater. Sci., 26[1] (2003) pp.109-114

   Vijay Kumar

6. Structures of Mn Clusters

   Bull. Mater. Sci., 26[1] (2003) pp.115-116

   Tina Marie Briere, Marcel H F Sluiter, Vijay Kumar and Yoshiyuki Kawazoe

7. Theoretical Study of the Alkyl Derivative C₃₇H₅₀N₄O₄ Molecule for Use as a Stable Molecular Rectifier: Geometric and Electronic Structures

   Compt. Mater. Sci., 27 (2003) pp.161-165

   Hiroshi Mizuseki, Kenji Niimura, Chiranjib Majumder and Yoshiyuki Kawazoe

8. Three-Dimensional Oscillatory Convection of LiCaAlF₆ Melts in Czochralski Crystal Growth

   J. Cryst. Growth, 252 (2003) pp.538-549

   Zhong Zeng, Jingqiu Chen, Hiroshi Mizuseki, Kiyoshi Shimamura, Tsuguo Fukuda and Yoshiyuki Kawazoe

9. Hemocytes of Ciona intestinalis Express Multiple Genes involved in Innate Immune Host Defense

   Biochem. and Biophys. Res. Commun., 302 (2003) pp. 207-218

   Kazuhito Shida, Daichi Terajima, Ryuji Uchino, Shuntaro Ikawa, Makoto Ikeda, Katsutoshi Asano, Toshio Watanabe, Kaoru Azumi, Masaru Nonaka, Yutaka Satou, Nori Satoh, Masanobu Satake, Yoshiyuki Kawazoe and Atsuo Kasuya

10. Control of Substituent Ligand Over Current Through Molecular Devices: An Ab initio Molecular Orbital Theory

    Phys. Rev. B, 67[11] (2003) pp.1134081-1134084

    H. Chen, J. Q. Lu, J. Wu. R. Note, H. Mizuseki and Y. Kawazoe

11. Stabilization of Si₆₀ Cage Structure

    Phys. Rev. Lett., 90[13] (2003) pp.1355031-1355034

    Q. Sun, Q. Wang, P. Jena, B. K. Rao and Y. Kawazoe

12. Hydrogenated Silicon Fullerenes: Effects of H on the Stability of Metal-Encapsulated Silicon Clusters

    Phys. Rev. Lett., 90[5] (2003) pp.0555021-0555024

    Vijay Kumar and Yoshiyuki Kawazoe

13. Theoretical Study of Chlorin-Fullerene Supramolecular Complexes for Photovoltaic Devices

    Jpn. J. Appl. Phys., 42(2003) pp. 2503-2505

    Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

14. Electronic Structure of Perovskite-type YBRh₃: X-ray Photoelectron Spectroscopy and ab initio Band Calculations

    J. of Alloys and Compounds, 349(2003) pp.206-210

    Masaoki Oku, Toetsu　Shishido, Kazuaki Wagatsuma, Qiang Sun and Yoshiyuki Kawazoe

15. Thiophene Thiol on the Au(111) Surface: Size-Dependent Adsorption Study

    J. Chem. Phys., 118 [21] (2003) pp.9809-9813

    Chiranjib Majumder, Hiroshi Mizuseki and Yoshiyuki Kawazoe

16. Electronic Transport Through Benzene Molecule: Effect of Gold Contacts

    Physica E, 18 (2003) pp.253-254

    Amir A. Farajian, Rodion V. Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe

17. Theoretical Study of Phthalocyanine-Fullerene Complex for a High Efficiency Photovoltaic Device Using ab initio Electronic Structure Calculation

    Synthetic Metals, 138 (2003) pp.281-283

    Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

18. Stability of Sb Line Structures on Si(001)

    Phys. Rev. B, 67 [19] (2003) pp.1933071-1933074

    Jian-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Tomihiro Hashizume, Masamichi Naitoh, Ding-Sheng Wang and En-Ge Wang

19. Encapsulation of Cesium Inside Single-Walled Carbon Nanotubes by Plasma-ion Irradiation Method

    Thin Solid Films, 435 (2003) pp.307-311

    Goo-Hwan Jeong, A. A. Farajian, Takamichi Hirata, Rikizo Hatakeyama, Kazuyuki Tohji, T. M. Briere, Hiroshi Mizuseki and Yoshiyuki Kawazoe

20. Electronic Transport Through Bent Carbon Nanotubes: Nanoelectromechanical Sensors and Switches

    Phys. Rev. B, 67 [20] (2003) pp.2054231-2054236

    Amir A. Farajian, Boris I. Yakobson, Hiroshi Mizuseki and Yoshiyuki Kawazoe

21. Site Occupation in the Ni-Nb μ Phase

    Phys. Rev. B, 67 [17] (2003) pp.17420301-17420310

    Marcel H. F. Sluiter, Alain Pasturel and Yoshiyuki Kawazoe

22. Molecular Enamel Wires for Electronic Devices: Theoretical Study

    Jpn. J. Appl. Phys., 42 [4B] (2003) pp.2492-2494

    Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki, Kyoko Ichinoseki and Yoshiyuki Kawazoe

23. Cyclic and Linear Polymeric Structures of Al_nH_3n (n = 3-7) Molecules

    Phys. Rev. A, 67 [6] (2003) pp.0632051-0632058

    Hiroaki Kawamura, Vijay Kumar, Qiang Sun and Yoshiyuki Kawazoe

24. Hardness and Oxidation Resistance of Perovskite-type Solid Solution of the ScRh₃B-ScRh₃C System

    Jpn. J. Appl. Phys., 42 [8] (2003) pp.5213-5214

    Toetsu Shishido, Jinhua Ye, Kunio Kudou, Shigeru Okada, Kiyokata Iizumi, Masaoki Oku, Yoshio Ishizawa, Akira Yoshikawa, Masahiko Tanaka, Shuji Oishi, Naoki Kamegashira, Shigemi Kohiki, Yoshiyuki Kawazoe and Kazuo Nakajima

25. Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF₃ and BaLiF₃

    Jpn. J. Appl. Phys., 42 [8] (2003) pp.5082-5085

    Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Dorota A. Pawlak, Kiyoshi Shimamura, Noboru Ichinose and Tsuguo Fukuda

26. Theoretical Study of Insulated Wires Based on Polymer Chains Encapsulated in Molecular Nanotubes

    Thin Solid Films, 438-439 (2003) pp.80-84

    Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

27. Theoretical Study of Donor-spacer-acceptor Structure Molecule for Use as Stable Molecular Rectifier: Geometric and Electronic Structures

    Thin Solid Films, 438-439 (2003) pp.235-237

    H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov, A. A. Farajian and Y. Kawazoe

28. Polaron in a One-dimensional C₆₀ Crystal

    Phys. Rev. B, 67 [15] (2003) pp.1554101-1554108

    V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov and Y. Kawazoe

29. Ab initio-Monte Carlo Studies on Magnetic Properties of Tetragonal L1₀ Ordered 3d/Au Superlattices

    Mat. Trans. JIM, 44 [8] (2003) pp.1529-1534

    Jian-Tao Wang, Ding-Sheng Wang and Yoshiyuki Kawazoe

30. Comparison of Electronic Structures of ScAl₃ and ScRh₃: X-ray Photoelectron Spectroscopy and Ab Initio Band Calculation

    J. Alloys Compd., 358 (2003) pp.264-267

    Masaoki Oku, Toetsu Shishido, Qiang Sun, Kazuo Nakajima, Yoshiyuki Kawazoe and Kazuaki Wagatsuma

31. Critical Size of the Phase Transition from Cubic to Tetragonal in Pure Zirconia Nanoparticles

    Nano Letters, 3 [7] (2003) pp.871-875

    S. Tsunekawa, S. Ito, Y. Kawazoe and J.-T. Wang

32. Magnetism in Clusters of Non-Magnetic Elements: Pd, Rh, and Ru

    Eur. Phys. J. D, 24 (2003) pp.81-84

    Vijay Kumar and Yoshiyuki Kawazoe

33. Novel Metal-Encapsulated Caged Clusters of Silicon and Germanium

    Eur. Phys. J. D, 24 (2003) pp.227-232

    Vijay Kumar

34. Nitrogen-Induced Magnetic Transition in Small Chromium Clusters

    J. Chem. Phys., 119 [14] (2003) pp.7124-7130

    Q. Wang, Q. Sun, B. K. Rao, P. Jena and Y. Kawazoe

35. Magnetism in Transition-Metal-Doped Silicon Nanotubes

    Phys. Rev. Lett., 91 [14] (2003) pp.1468021-1468024

    Abhishek Kumar Singh, Tina M. Briere, Vijay Kumar and Yoshiyuki Kawazoe

36. Band Structure Calculation of TTTA Crystal

    Trans. Mat. Res. Soc. Jpn., 28 [3] (2003) pp.911-914

    Miou Furuya, Kaoru Ohno, Tsuguo Morisato, Yoshiyuki Kawazoe and Jun Takeda

37. Na Adsorption on the Si(111)-(7×7) Surface: From Two-Dimensional Gas to Nanocluster Array

    Phys. Rev. Lett., 91 [12] (2003) pp.1261011-1261014

    Kehui Wu, Y. Fujikawa, T. Nagao, Y. Hasegawa, K. S. Nakayama, Q. K. Xue, E. G. Wang, T. Briere, V. Kumar, Y. Kawazoe, S. B. Zhang and T. Sakurai

38. Blueshifts in the Ultraviolet Absorption Spectra of Cerium Oxide Nanocrystallites

    J. Appl. Phys., 94 [5] (2003) pp.3654-3656

    Shin Tsunekawa, Jian-Tao Wang, Yoshiyuki Kawazoe and Atsuo Kasuya

39. Cluster Expansion Method for Adsorption: Application to Hydrogen Chemisorption on Graphene

    Phys. Rev. B, 68 (2003) pp.854101-854107

    Marcel H. F. Sluiter and Yoshiyuki Kawazoe

40. High-Temperature Solution Growth and Characterization of Chromium　Disilicide

    Jpn. J. Appl. Phys., 42 (2003) pp.7292-7293

    Toetsu Shishido, Shigeru Okada, Yoshio Ishizawa, Kunio Kudou, Kiyokata Iizumi, Yutaka Sawada, Hiroyuki Horiuchi, Katsuhiko Inaba, Takashi Sekiguchi, Jinhua Ye, Satoru Miyashita, Akiko Nomura, Takamasa Sugawara, Kazuo Obara, Yoshihiro Murakami, Kozo Fujiwara, Toru Ujihara, Gen Sazaki, Noritaka Usami, Masaoki Oku, Yoshihiko Yokoyama, Shigemi Kohiki, Yoshiyuki Kawazoe and Kazuo Nakajima

41. Metal-Doped Magic Clusters of Si, Ge, and Sn: The Finding of a Magnetic Superatom

    Appl. Phys. Lett., 83 [13] pp.2677-2679

    Vijay Kumar and Yoshiyuki Kawazoe

42. Geometry and Energetics of Si₆₀ Isomers

    Science and Technology of Advanced Materials, 4 (2003) pp.361-365

    Q. Sun, Q. Wang, P. Jena, J. Z. Yu and Y. Kawazoe

43. First-principles Study of La-B₃₆N₃₆ Cage

    Physica B, 339 (2003) pp.105-109

    Q. Wang, Q. Sun, T. Oku and Y. Kawazoe

44. Molecular Orbital Analysis of Frontier Orbitals for Molecular Electronics: a Case Study of Unimolecular Rectifier and Photovoltaic Cell

    Science and Technology of Advanced Materials, 4 (2003) pp.377-382

    Hiroshi Mizuseki, Rodion V. Belosludov, Amir A. Farajian, Nobuaki Igarashi, Jian-Tao Wang, Hao Chen, Chiranjib Majumder, Shigeyuki Miura and Yoshiyuki Kawazoe

45. Genetic Algorithm Approach to Aromatic Molecules for Nanoscale Device

    Materials Science and Engineering, C23 (2003) pp.807-809

    Hiroshi Mizuseki, Nobuaki Igarashi, Rodion V. Belosludov, Amir A. Farajian and Yoshiyuki Kawazoe

46. Search for Perovskite-Type New Boride in the Sc-Ni-B System

    Jpn. J. Appl. Phys., 42 [12] (2003) pp.7464-7466

    Toetsu Shishido, Kunio Kudou, Takahiko Sasaki, Shigeru Okada, Jinhua Ye, Kiyokata Iizumi, Akiko Nomura, Takamasa Sugawara, Kazuo Obara, Masahiko Tanaka, Shigemi Kohiki, Yoshiyuki Kawazoe, Kazuo Nakajima and Masaoki Oku

47. Breakdown of Time-Reversal Symmetry of Photoemission and its Inverse in Small Silicon Clusters

    Phys. Rev. B, 68 [19] (2003) pp.1954121-1954125

    Soh Ishii, Kaoru Ohno, Vijay Kumar and Yoshiyuki Kawazoe

48. Theoretical Study of Molecular Enamel Wires Based on Polythiophene-Cyclodextrin Inclusion Complexes

    Mol. Cryst. Liq. Cryst., 406 (2003) pp.195-204

    Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki and Yoshiyuki Kawazoe

49. Theoretical Study of Donor-Spacer-Acceptor Structure Molecule for Stable Molecular Rectifier

    Mol. Cryst. Lip. Cryst., 406 (2003) pp.205-211

    H. Mizuseki, K. Niimura, C. Majumder, R. V. Belosludov, A. A. Farajian and Y. Kawazoe

50. Prediction of XPS Spectra of Silicon Self-Interstitials with the All-Electron Mixed-Basis Method

    Physica B, 340-342 (2003) pp. 570-574

    Takeshi Nishimatsu, Marcel Sluiter, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Yuzuru Sato, Masayasu Miyata and Masamitsu Uehara

51. Local Strain Relaxation in Czochralski-Grown GeSi Bulk Alloys

    Physica B, 340-342 (2003) pp.854-857

    I. Yonenaga, M. Sakurai, M. Nonaka, T. Ayuzawa, M. H. F. Sluiter and Y. Kawazoe

52. Large Magnetovolume Effects and Band Structure of Itinerant-Electron Metamagnetic La(Fe_xSi_1-x)13 Compounds

    Phys. Rev. B, 68 (2003) pp.1044311-1044316

    A. Fujita, K. Fukamichi, J.-T. Wang and Y. Kawazoe

53. Computational Materials Science : The Emergence of Predictive Capabilities of Material Behaviour

    Sadhana, 28 [3-4] (2003) pp.815-831

    Vijay Kumar

54. Adsorption Isotherm and Other Properties of Methane in Zeolite A from an Intermolecular Potential Derived from ab initio Calculations

    J. Am. Chem. Soc., 125 (2003) pp.16192-16193

    Pradip Kr. Ghorai, Marcel Sluiter, Subramanian Yashonath and Yoshiyuki Kawazoe

55. First-Principles Studies of the Geometry and Energetics of the Si₃₆ Cluster

    Phys. Rev. A, 67 (2003) pp.632011-632016

    Q. Sun, Q. Wang, P. Jena, S. Waterman and Y. Kawazoe

56. Low-energy Surface Collision Induced Dissociation of Ge and Sn Cluster Ions

    Eur. Phys. J. D, 24 (2003) pp.295-298

    Y. Tai, J. Murakami, C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe

57. A Molecular Dynamics Study of Thermal Conductivity of Zirconium Hydride

    J. Alloys Compd., 356-357 (2003) pp.279-282

    Kenji Konashi, Tamio Ikeshoji, Yoshiyuki Kawazoe and Hideki Matsui

58. Cesium Encapsulation in Single-walled Carbon Nanotubes Via Plasma Ion Irradiation: Application to Junction Formation and ab initio Investigation

    Phys. Rev. B, 68 (2003) pp.754101-754106

    G.-H. Jeong, A. A. Farajian, R. Hatakeyama, T. Hirata, T. Yaguchi, K. Tohji, H. Mizuseki and Y. Kawazoe

59. Ab initio Calculations of Electronic Structures, Polarizabilities, Raman and Infrared Spectra, Optical Gaps, and Absorption Spectra of M@Si16 (M=Ti and Zr) Clusters

    Phys. Rev. B, 68 (2003) pp.1554121-1554129

    Vijay Kumar, Tina M. Briere and Yoshiyuki Kawazoe

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