| 贵金属碳化物的结构特性 |
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| 引用本文： | 于海林.贵金属碳化物的结构特性[J].常熟理工学院学报,2008,22(8):38-41. |
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| 作者姓名： | 于海林 |
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| 作者单位： | 常熟理工学院,物理与电子科学系,江苏,常熟,215500;常熟理工学院,江苏省新型功能材料重点建设实验室,江苏,常熟,215500 |
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| 摘 要： | 采用第一性原理研究了贵金属碳化物MC（M=Ru，Rh，Pd，Ag，Os，Ir，Pt，Au）的晶体结构特性．计算结果表明RuC、RhC、PdC、IrC、AuC、PtC基态的晶体结构为闪锌矿结构，而AgC基态结构为氯化钠结构．对于OsC，结果表明其闪锌矿结构和氯化钠结构均不满足力学稳定性的要求．
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| 关 键 词： | 第一性原理 贵金属碳化物 结构特性 |
Structure Properties of Noble Metal Carbides |
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| YU Hai-lin.Structure Properties of Noble Metal Carbides[J].Journal of Changshu Institute of Technology,2008,22(8):38-41. |
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| Authors: | YU Hai-lin |
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| Institution: | YU Hai-lin (1. Department of Physics and Electronic Science, Changshu Institute of Technology, 2. Jiangsu Laboratory of Advanced Functional Materials, Changshu 215500, China) |
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| Abstract: | Structure properties of noble metal carbides MC(M=Ru,Rh,Pd,Ag,Os,Ir,Pt,Au) have been studied using first-principle calculation.The computered results show that the ground state structures of RuC,RhC,PdC,IrC,AuC and PtC should be zinc-blend(ZB) structure.However,to AgC,the ground state structure is rocksalt(NaCl) structure.As for OsC,the calculated results show its ground state is neither ZB structure nor NaCl. |
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| Keywords: | first-principle theory noble metal carbide structure properties |
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