物理化学学报 >> 2017, Vol. 33 >> Issue (12): 2463-2471.doi: 10.3866/PKU.WHXB201706193

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高氯酸碳酰肼过渡金属配合物晶体形态的理论和实验研究

杨利*(),张国英,刘影,张同来   

  • 收稿日期:2017-05-17 发布日期:2017-09-05
  • 通讯作者: 杨利 E-mail:yanglibit@bit.edu.cn
  • 基金资助:
    爆炸科学与技术国家重点实验室基金(YB2016-17);国家自然科学基金(11672040)

Theoretical and Experimental Studies on the Crystal Morphology of Transition-Metal Carbohydrazide Perchlorate Complexes

Li YANG*(),Guo-Yng ZHANG,Ying LIU,Tong-Lai ZHANG   

  • Received:2017-05-17 Published:2017-09-05
  • Contact: Li YANG E-mail:yanglibit@bit.edu.cn
  • Supported by:
    bythe State Key Laboratory of Explosion Science and Technology, China(YB2016-17);the National Natural Science Foundation of China(11672040)

摘要:

通过Bravais-Freidel-Donnay-Harker(BFDH法)和growth morphology(生长形态法)方法,研究了高氯酸碳酰肼锰、高氯酸碳酰肼铁、高氯酸碳酰肼钴、高氯酸碳酰肼镍和高氯酸碳酰肼镉的晶体生长形态。结果表明,这5种化合物的晶形均接近长块状,在(101)和(002)晶面的相对生长速度最小,为晶体的最重要的生长方向。根据晶体的主要生长晶面,推断出官能团中具有活性氢原子的晶形控制剂可以有效地控制晶形。此外,通过实验合成这5中配合物,并用冷场发射扫描电子显微镜观察其晶体形貌,通过对比表明growth morphology的模拟结果更接近实验所得形貌,因此该方法可以更可靠地预测高氯酸碳酰肼金属配合物的晶体形态。

关键词: 晶体形貌, 预测, 附着能, 生长速率

Abstract:

The crystal growth morphologies of manganese carbohydrazide perchlorate, iron carbohydrazide perchlorate, cobalt carbohydrazide perchlorate, nickel carbohydrazide perchlorate and cadmium carbohydrazide perchlorate were investigated by Bravais-Freidel-Donnay-Harker (BFDH) and growth morphology method. The results show that the crystal morphologies of them are close to oblong block shapes, and the growth on (101)and (002) faces are the most important growth direction because of the minimum relative growth rates. According to the cleaved main growth faces, it can be inferred that crystal-control reagents with the active hydrogen atoms in the functional groups can effectively control the crystal morphology for them. In addition, the experimental morphologies of them were synthesized and observed by a coldfield-emission scanning electron microscope. It is concluded that AE model are nearer to experimental morphology, and more reliable to predict crystal morphologies for carbohydrazide perchlorates.

Key words: Crystal morphology, Prediction, Attachment energy, Growth rate

MSC2000: 

  • O641