摘要
用量子化学的SCCDVXα方法对水化物C3AH6和C3(A,F)H6结构中的两个模型Al2Ca9O12和Fe2Ca9O12的化学键强度分别进行了计算.C3AH6结构中Ca—O,Al—O键较强而不易断裂,是它具有长期稳定性的本质原因.键级大小、HOMO能级、LUMO与HOMO能级差等计算结果证明由Fe置换C3AH6中的Al所形成的C3(A,F)H6固溶体其结构稳定性将下降.
The chemical bond strength of the two models, Al_2Ca_9O_12 and Fe_2Ca_9O_12, in the structures of the hydrates C3AH6 and C3(A,F)H6 are calculated by SCCDVXα method of quantum chemistry. The longterm stability of C_3AH_6 results from the fact that the Ca—O and Al—O bonds in the structure of C_3AH_6 are rather strong and difficult to be broken. It has been shown by the calculated results of bond strength, HOMO energy level and energy gap between LUMO and HOMO that the structural stability of C_3(A,F)H_6 is lower than that of C_3AH_6 when Al in the structure of C_3AH_6 is partly substituted by Fe.
出处
《建筑材料学报》
EI
CAS
CSCD
1998年第1期54-56,共3页
Journal of Building Materials
基金
高等学校博士学科点科研基金