摘要
The electronic structure of tungsten carbide was investigated by EHMO semiempirical me- thod.The most stable structure of the carbide was predicted on the basis of binding energy calcula- tions.The W-C bonding is covalent in nature with some charge transfer from the W to the C atoms. The increase in the occupancy of the d shell of the W atoms and the position of the Fermi level may account for the platinum-like catalytic behavior of tungsten carbide.
The electronic structure of tungsten carbide was investigated by EHMO semiempirical me- thod.The most stable structure of the carbide was predicted on the basis of binding energy calcula- tions.The W-C bonding is covalent in nature with some charge transfer from the W to the C atoms. The increase in the occupancy of the d shell of the W atoms and the position of the Fermi level may account for the platinum-like catalytic behavior of tungsten carbide.
基金
This project was supported by the National Natural Science Foundation of China.
