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.
The structure and electronic properties of IVB and VB transition metal carbides and their surfaces are systematically investigated by first-principles method. The some important questions are studied and discussed, such as, the common characteristics and distinctions of the surface ripples on the (001) surfaces of different IVB and VB transition metal carbides, the effects of the surface ripple on the surface energy and the surficial charge distribution, the trends of the cohesive energy and surface energy of these IVB and VB transition metal carbides and their surfaces, and the correlation between the surface energy and the cohesive energy which is the inherent property of the bulk. A new viewpoint is suggested that the cohesive energy of the bulk carbides and the ripple ratio of the (001) surface affect and determine the surface energy of (001) surface of IVB and VB transition metal carbides together.
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