@article{oai:kumadai.repo.nii.ac.jp:00024567,
 author = {Koura, Akihide and Ohmura, Satoshi and 大村, 訓史 and Shimojo, Fuyuki and 下條, 冬樹},
 issue = {2},
 journal = {Physics Reports of Kumamoto University},
 month = {},
 note = {The structural and bonding properties of liquid ZnCl2 under pressure are investigated from first-principles molecular-dynamics simulations in the isobaric-isothermal ensemble. The pressure range covers from 0 to 80 GPa. It is shown that the ZnCl4^2- tetrahedra are considerably deformed under pressure with keeping the nearest-neighbor distance between Zn and Cl atoms almost constant. The average coordination number of Cl atoms around Zn atoms changes from 4 at 0 GPa to about 5 at about 10 Gpa, and increases monotonically with pressure. The Zn-Zn distance is nearly unchanged up to 10 GPa, and begins to decrease under further compression. On the other hand, the Cl-Cl distance with increasing pressure from ambient conditions.},
 pages = {287--292},
 title = {Pressure Dependence of Structural and Electronic Properties of Liquid ZnCl2 : An Ab initio Molecular-Dynamics Study},
 volume = {13},
 year = {2010},
 yomi = {オオムラ, サトシ and シモジョウ, フユキ}
}