A Unified Interpretation of Structures of Liquid Se and Te : Molecular Dynamics Study

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概要

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• A unolecttlar dynaunics siznulation is carried otrt to sttrdy the structtrres of liquid Se and liquidTe in tlae semiconducting and naetallic states frorn a tunified point of' view. A classical systetnis tused whicla consists of an asseraably of' chains with naonodisperse length. We assurne thatthe interaction potentials of pairs of atotns of different cl'nains stre described by an inverse powerpotential, i.e. soft-core potential e(o/r)", and that the interactions are much sof'ter in the unetallicstate than in the senuiconducting state. The forces concerning the bonding, incltnding geometricalconstraints between bonds are given by potentials of harrnonic type. For seuniconducting liquidSe the softness parameter n is set to be 24 and for both rnetallic liqtnid Te and Se n to be6 together with weak bond-stretching forces. Overall good agreernents are obtained with tlaeexperinaental results. Tl?e chain strttcttrre of our unodel realizes natturally short and long bondsobserved with EXAFS for liquid Te. Soraae ita['orunation xvhich may be trseful for analyses ofexperinnental data is also given.

• 社団法人日本物理学会の論文
• 1999-03-15

著者

• Ueda A

  Faculty Of Bioscience Fukui Prefectural University

• AOYAMA Takashi

  Department of Computational Science,Kanazawa University

• HIWATARI Yasuaki

  Department of Computational Science,Kanazawa University

• UEDA Akira

  Faculty of Bioscience,Fukui Prefectural University

• Hiwatari Yasuaki

  Department Of Computational Science Kanazawa University

• Aoyama Takashi

  Department Of Computational Science Kanazawa University

• Ueda Akira

  Faculty Of Agriculture Kyoto Prefectural University:(present Address)kansai Research Center Forest A

• Hiwatari Yasuaki

  Department Of Computational Science Faculty Of Science Kanazawa University

• Aoyama Takashi

  Department of Chemistry, Faculty of Science, The University of Tokyo

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