依据纯金属单原子理论(OA)确定了面心立方结构(fcc)金属Rh的原子状态为[Kr](4dn)4.46(4dc)2.54(5sc)1.61(6sf)0.39, 并对金属Rh的密排六方结构(hcp)和体心立方结构(bcc)初态特征晶体及初态液体的原子状态进行了研究, 在此基础上解释了Rh的原子状态与晶体结构的关系, 通过计算得到了fcc-Rh的势能曲线, 线热膨胀系数、晶格常数和结合能等物理性质随温度变化的曲线, 同时计算了fcc金属Rh的比热、熵、焓和Gibbs能等热力学性质随温度变化关系的曲线, 这些性质理论值与实验值符合较好, 为电催化剂及相关材料的优化设计提供了理论指导.
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