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首页> 外文期刊>Chemistry: A European journal >Structure and bonding in first-row transition-metal dicarbides: Are they related to the stability of met-cars?
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Structure and bonding in first-row transition-metal dicarbides: Are they related to the stability of met-cars?

机译：第一行过渡金属二碳化物的结构和键合：它们与汽车的稳定性有关吗？

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First-row transition-metal di-carbides MC2 (M=Sc-Zn) have been investigated by using quantum-mechanical techniques. The competition between cyclic and linear isomers in these systems has been studied and the bonding scheme for these compounds is discussed through topological analysis of electron density. All of the systems have been found to prefer a C-2v-symmetric arrangement, although for ZnC2 the energy difference between this and the linear isomer is rather small. In most cases the C-2v-symmetric structure corresponds to a T-shaped structure, with the exceptions of TiC2, CoC2, and NiC2 which have been shown to be true rings. A detailed analysis of the variation of the energy of the system with geometry has been carried out. An analysis of the bonding, taking into account the main interactions between the valence orbitals of both fragments, the M atom and the C-2 molecule, has allowed the main features of these compounds to be interpreted. A clear correlation between the dissociation energies of the first-row transition-metal dicarbides and the bonding energies of the corresponding met-cars was observed.
机译：第一排过渡金属二碳化物MC2（M = Sc-Zn）已通过量子力学技术进行了研究。研究了这些系统中环状和线性异构体之间的竞争，并通过电子密度的拓扑分析讨论了这些化合物的键合方案。已经发现所有系统都喜欢C-2v对称排列，尽管对于ZnC2而言，它与线性异构体之间的能量差很小。在大多数情况下，C-2v对称结构对应于T形结构，但TiC2，CoC2和NiC2除外，这已被证明是真实的环。已经对系统的能量随几何形状的变化进行了详细分析。考虑到两个片段，M原子和C-2分子的价态轨道之间的主要相互作用，对键的分析使这些化合物的主要特征得以解释。观察到第一行过渡金属二碳化物的解离能与相应的met-cars的键合能之间存在明显的相关性。

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