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METHOD AND DEVICE FOR ANALYZING PHYSICAL PROPERTIES OF MOLECULES ADSORBED TO METAL SURFACE
METHOD AND DEVICE FOR ANALYZING PHYSICAL PROPERTIES OF MOLECULES ADSORBED TO METAL SURFACE
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机译:分析吸附在金属表面的分子的物理性质的方法和装置
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摘要
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.
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