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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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IVB和VB过渡族金属碳化物及其表面的结构和电子态的第一原理研究
, PP. 554-560
Keywords: 第一原理,密度泛函,碳化物,结合能,表面能
Abstract:
通过第一原理方法系统地研究了IVB和VB过渡族金属碳化物块体以及表面的结构和电子态性质.讨论了不同碳化物表面褶皱的共同特征和相互差别、碳化物表面褶皱的产生对表面电子分布情况和表面能的影响、碳化物的结合能和表面能的变化趋势、以及表面能与结合能之间的关系.提出了块体结合能和表面褶皱程度两种因素共同影响和决定IVB和VB过渡族金属碳化物(001)表面能的观点.
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