掺锶羟基磷灰石纳米颗粒的合成、表征及模拟研究

周子航,王群,葛翔,李朝阳

Strontium Doped Hydroxyapatite Nanoparticles: Synthesis, Characterization and Simulation

ZHOU Zihang,WANG Qun,GE Xiang,LI Zhaoyang

Table 4 Lattice parameters and formation energy calculated by DFT method and lattice parameters (a & c) obtained from experiments

Method Model a/nm b/nm c/nm V/nm3 Formation energy/eV DFT HA 0.9642 0.9642 0.6853 5517 1Sr-1Ca(1)-HA 0.9695 0.9695 0.6910 5595 -0.307 1Sr-1Ca(2)-HA 0.9717 0.9727 0.6897 5603 -0.250 4Sr-4Ca(1)-1Sr-1Ca(2)-HA 0.9724 0.9744 0.7219 5879 -0.404 3Sr-3Ca(1)-2Sr-2Ca(2)-HA 0.9765 0.9799 0.7159 5897 -0.346 2Sr-2Ca(1)-3Sr-3Ca(2)-HA 0.9778 0.9841 0.7117 5891 -0.557 1Sr-1Ca(1)-4Sr-4Ca(2)-HA 0.9788 0.9869 0.7108 5894 -0.369 5Sr-5Ca(2)-HA 0.9809 0.9861 0.7113 5906 -0.259 10Sr-HA 0.9922 0.9922 0.7361 6274 -0.321 Experiment HA 0.9368 - 0.6829 - - 10%Sr-HA 0.9463 - 0.6933 - - 50%Sr-HA 0.9581 - 0.7106 - - 100%Sr-HA 0.9806 - 0.7307 - -