发明名称 |
METHOD AND DEVICE FOR ANALYZING PHYSICAL PROPERTIES OF MOLECULES ADSORBED TO METAL SURFACE |
摘要 |
<p>PROBLEM TO BE SOLVED: To calculate the physical properties and stable structure of molecules and molecular aggregate adsorbed to a metal surface by a computer simulation. SOLUTION: Mirror image point charges in a metal produced by adsorption are determined by an atomic charge determination means for adsorbate such as molecules and molecular aggregate and a mirror image charge arranging means on metal surface. The physical property values for the given structure of the adsorbate are obtained by a composite calculation means performing a quantum chemistry calculation under the presence of mirror image point charges and an experimental analysis potential calculation in combination with each other. By a convergence judgment means and a new structure calculation means in addition to these methods, the stable structure is obtained.</p> |
申请公布号 |
JP2003114880(A) |
申请公布日期 |
2003.04.18 |
申请号 |
JP20010310381 |
申请日期 |
2001.10.05 |
申请人 |
COMMUNICATION RESEARCH LABORATORY |
发明人 |
OKUNO YOSHINARI;MASUKO NOBURO |
分类号 |
G01Q30/04;G06F17/10;G06F19/00;(IPC1-7):G06F17/10;G01N13/10 |
主分类号 |
G01Q30/04 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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