Nano-Crystal Calculation and Environmental Significance of the Complex Zn3(PhCH=CHCOO)6(phen)2·H2O
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摘要: Zn3(PhCH=CHCOO)6(phen) 2.H2O晶体具有与锰氧化物及锰氢氧化物类似的微结构, 在生成环境与晶体化学微结构方面有明显的环境属性, 是一种新生环境矿物.为研究其纳米晶结构、最佳纳米尺度和环境矿物属性, 在溶液法合成该配合物晶体的基础上, 采用纳米晶参数计算方法, 对该配合物纳米级微粒的晶胞数、原子数、表面原子数和表面活性随微粒在纳米尺度范围内的变化进行了计算, 对比锰氢氧化物结构, 发现该配合物晶体活性、表面效应与颗粒尺度有密切关系, 内部结构具有鲜明的环境属性.结合晶体颗粒的比表面积与总原子数相对颗粒尺度的变化关系, 理论上确定了该颗粒最佳纳米化尺度为138nm, 为此类物质纳米晶在环境方面的研究应用奠定了基础.
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关键词:
- Zn3(PhCH=CHCOO)6(phen)2·H2O /
- 晶体结构 /
- 纳米晶粒 /
- 纳米材料 /
- 结构稳定性与化学活性 /
- 环境属性
Abstract: The complex Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O is a new environmental mineral.Its micro-structure is similar to that of manganese oxide and manganese hydroxide.The formation environment and micro-crystal structure have obvious environmental attribute.In order to investigate the nano-crystal structure, the optimum dimension, and the environment significance, we used the nano-crystal calculation method on the basis of the crystal structure of the title compound to discuss the crystal cell numbers, the atomicity, the surface layer atomicity and its proportion.By comparing the structure of manganese oxide and manganese hydroxide with the compound, we discuss its environmental attribute.It is found that the activity of the compound and surface effects are closely related with the particle size, and its inherence structure has obvious environmental attribute.Finally, we theoretically carry on the computation discussion to turning compounds into nanometer particle.The optimum dimension of its nano-particle is theoretically determined to be about 138 nm. -
图 1 Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O的晶体结构
Fig. 1. Projection of Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O structure with the labeling scheme
图 5 总晶胞数(a)、总原子数(b) 和颗粒比表面积(c) 随粒径变化关系
Fig. 5. Curves of the crystal cell number (a), the total atomicity variation (b), and specific surface (c) with the granularity
图 6 颗粒表面原子数随总原子数变化关系(a) 和颗粒表面晶胞数与总晶胞数关系(b)
Fig. 6. Relationship between the surface atomicity and the total atomicity (a), and relationship between the surface cell number and the total cell number (b)
图 7 Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O颗粒最佳纳米尺度
Fig. 7. Optimized dimension of Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O nano-particle
表 1 Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O配合物的晶体学数据
Table 1. Single crystal X-ray diffraction data and refinement details for Zn3 (PhCH=CHCOO) 6 (phen) 2·H2O
表 2 不同粒径微粒中所含的晶胞数和原子数
Table 2. Cell number and atomicity in particles with different granularities
表 3 颗粒尺度与表面积、比表面积、表面晶胞数关系
Table 3. Surface atomicity, surface area, specific surface area and surface cell number with different granularities
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