摘要
根据固体与分子经验电子理论 ,对TiB2 的价电子结构进行了定量分析 ,通过键距差 (BondLengthDifference)方法计算了TiB2 晶胞中各键上的共价电子数。结果表明 :B -B原子键最强 ,其共价电子数nA =0 .56561,键能EA =93.0 7kJ·mol-1,B -Ti原子键为次强键 ,其共价电子数的nB=0 .2 0 4 81,键能EB=33.12kJ·mol-1,从nA、nB 的大小及键络的分布特征对TiB2 的一些性能进行了分析。
According to solid and molecular experience electron theory,the quantitative analysis of valence electron structure of TiB 2 is conducted.The covalent electron number on each bond in TiB 2 unitcell is calculated by Bond Length Difference method.The result shows that B-B atomic bond is the strongest with valence electron number n A of 0.56561 and bond energy E of 93.07kJ·mol -1 .B-Ti atomic bond is the second strongest bond with valence electron number n A of 0.20481 and bond energy E of 33.12kJ·mol -1 .The mechanical properties of TiB 2 is analyzed relating to n A,n B and distribution structure feature.
出处
《陶瓷学报》
CAS
2000年第3期159-161,共3页
Journal of Ceramics
