( 1. 中南大学 化学化工学院， 长沙 410083;
2. 中南大学 材料科学与工程学院， 长沙 410083)
摘 要: 依据纯金属单原子理论(OA)确定了面心立方结构(fcc)金属Pd的原子状态为［Kr］ (4dn)5.98(4dc)2.23(5sc)1.56(5sf)0.23， 并对Pd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， 并在此基础上解释了金属Pd的原子状态与晶体结构的关系， 并通过计算得到了fcc-Pd的势能曲线及体弹性模量、 线热膨胀系数、 比热容和Gibbs自由能等热力学性质随温度变化的曲线， 这些性质的理论值与实验值符合较好。
关键字: 金属Pd； 原子状态； 晶体结构
Pd metal
（ 1. School of Chemistry and Chemical Engineering, Central South University,
Changsha 410083, China;
2. School of Materials Science and Engineering, Central South University,
Changsha 410083, China）
Abstract: The atomic state of pure Pd metal with fcc structure is ［Kr］ (4dn)5.98(4dc)2.23(5sc)1.56(5sf)0.23 based on the one-atom theory(OA). The atomic states of this metal with hcp and bcc structures and liquid state were also studied. According to its atomic states, the relationship between the atomic states and crystalline structure was explained qualitatively. The potential curve and change curves of thermodynamic properties, such as bulk modulus， linear thermal expansion coefficient, specific thermal capacity and Gibbs free energy, with temperature of fcc-Pd were calculated quantitatively. The theoretical results agree with experimental values.
Key words: Pd metal; atomic states; crystalline structure
