向分子合金:对 (p-NCC6F4CNSeSeN) p-NCC6F4CNSSN) 1-进行计算和实验研究
Asli M Wehelie1, Lara K Watanabe1, Bin Zhang2
1Department of Chemistry and Biochemistry, The University of Windsor, 401 Sunset Avenue, Windsor, ON, Canada, N9B 3P4. jmrawson@uwindsor.ca.
Physical chemistry chemical physics : PCCP
|April 8, 2024
概括
这项研究探讨了磁性基中 (Se) 的替代,以提高磁性排序温度. 然而,试图制造硫 (S) 和基合金的尝试失败了,而不是纯相形成.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 磁力学 磁力学 是一种
背景情况:
- 激素p-NCC6F4CNSSN (1β) 在36K处呈现倾斜的反铁磁排序.
- 预计在类似的基因中替代 (Se) 会提高磁性排序温度.
研究的目的:
- 研究用 (Se) 代替硫 (S) 对p-NCC6F4CNSSN的磁性特性的影响.
- 探索硫和基相之间的合金的形成.
主要方法:
- 使用B3LYP和M06-2X函数计算磁交换合的计算研究.
- 通过溶液蒸发和真空升华进行结晶实验.
- 粉末X射线衍射 (PXRD) 用于相位表征.
- 用X射线衍射进行结构分析.
主要成果:
- 计算研究预测,在S对Se的替换后,磁性排序温度会提高20-30%.
- 模拟物 (2) 的再结晶只产生了二磁二次相 (2α).
- 试图同升硫 (1) 和 (2) 激素的尝试没有成功,由于2的低挥发性,只形成1β阶段.
- 在2的存在下1的结晶呈现出不同的阶段,在低度下观察到2到1α的有限兴奋剂.
结论:
- 替代被计算预测可以增强磁性排序,但混合S/Se相的实验实现被证明具有挑战性.
- 基的低挥发性阻碍了通过共同化形成合金.
- 在探索的实验条件下,硫和基的纯相倾向于优先形成.
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