苯
焓
晶体结构预测
晶体结构
分子
结晶学
化学
空格(标点符号)
相(物质)
衍射
群(周期表)
热力学
材料科学
有机化学
物理
光学
哲学
语言学
作者
Bouke P. van Eijck,A.L. Spek,Wijnand T. M. Mooij,J. Kroon
出处
期刊:Acta crystallographica
[International Union of Crystallography]
日期:1998-06-01
卷期号:54 (3): 291-299
被引量:50
标识
DOI:10.1107/s0108768197013384
摘要
Possible crystal structures of benzene were generated without any prior crystallographic information, using a systematic grid search method. Only structures with one molecule in the asymmetric unit were considered. 31 space groups were investigated, and the resulting structures were clustered and checked for stability upon removal of the space-group symmetry. In the enthalpy range ∼10 kJ mol −1 30 structures were found at zero pressure and 20 structures at a pressure of 30 kbar. Their pressure-dependent rankings and interconversions are discussed. The results are compared to previous, less complete, investigations. A possible structure for the high-pressure phase benzene (II), on which only limited powder diffraction data have been published, is suggested.
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