氧原子在Pt低指数面上的吸附和振动

应用原子和表面簇合物相互作用的5参数Morse势方法（简称5-MP）对O-Pt低指数表面体系进行了研究,并获得了全部临界点特性.计算结果表明,氧原子在Pt(100)面上只存在四重吸附态.在缺行重构的(110)面上,氧原子仍吸附于三重位,随着覆盖度的增加还会嵌切吸附于长桥位;通过分析三重态振动指纹性质的遗传和遗变,确认实验观察到的59.49和40.90 meV损失谱分别为氧原子在三重位和长桥位吸附态的表面垂直振动.

Adsorption and Vibration of Oxygen Atom on Low Index Pt Planes

The 5-parameter morse potential(5-MP )of interaction between an adatom and metal surface cluster is put forward and performed on O-Pt l ow index surface systems.The characteristics of critical points are ob-tained.The theoretical results show that oxygen atom can only adsorb at t he four-fold hollow site on Pt (100);O adsorbs at the three-fold hollow sit e and the long-bridge site on the(110)missing-row reconstruction surfac e.We ulteriorly analyze heredity and variation of vibrational fingerprint properties of three-fold state on Pt (111).We confirm that the experimental data o f 59.49meV and 40.90meV in the electr on energy loss spectrum on the(110)missing-row reconstruction surfac e belong to vertical vibrations of ad sorption states,which are produced by oxygen atom on the three-fold hollow site and long-bridge site,respecti vely.