β-C<sub>3</sub>N<sub>4</sub> compound is a new hard material predicted by Liu and Cohen with theoretical calculation and so far it has not been found out in nature. In was assumed that the β-...β-C<sub>3</sub>N<sub>4</sub> compound is a new hard material predicted by Liu and Cohen with theoretical calculation and so far it has not been found out in nature. In was assumed that the β-C<sub>3</sub>N<sub>4</sub> compound would adopt the known crystal structure of β-Si<sub>3</sub>N<sub>4</sub>, which constructed a network of CN<sub>4</sub> tetrahedra linked at the corners by threefold coordinate N atoms. Thus, the atomic coordination of β-C<sub>3</sub>N<sub>4</sub> is sp<sup>3</sup> hybrids on the C atoms and sp<sup>2</sup> hybrids on the N atoms. Based on the theoretical analysis and modeling calculation, it展开更多
基金Project supported by the National Natural Science Foundation of China and 853' Committee.
文摘β-C<sub>3</sub>N<sub>4</sub> compound is a new hard material predicted by Liu and Cohen with theoretical calculation and so far it has not been found out in nature. In was assumed that the β-C<sub>3</sub>N<sub>4</sub> compound would adopt the known crystal structure of β-Si<sub>3</sub>N<sub>4</sub>, which constructed a network of CN<sub>4</sub> tetrahedra linked at the corners by threefold coordinate N atoms. Thus, the atomic coordination of β-C<sub>3</sub>N<sub>4</sub> is sp<sup>3</sup> hybrids on the C atoms and sp<sup>2</sup> hybrids on the N atoms. Based on the theoretical analysis and modeling calculation, it
