First principles study of the structure and stability of carbynes
作者： Weiqi Luo , Wolfgang Windl
DOI: 10.1016/J.CARBON.2008.10.017
关键词: Graphite 、 Work (thermodynamics) 、 Crystallography 、 Characterization (materials science) 、 Temperature and pressure 、 Chemistry 、 Stability (probability) 、 Carbyne 、 Structure (category theory) 、 Chemical physics
摘要: Abstract Possible structures for carbynes are investigated by a first principles study and their free energy as function of temperature pressure is examined. A possible model combining elements from previous models proposed carbyne structures. Simulations show that can be constructed which agree well with results previously in characterization work. The calculated within wide ranges (1000–4000 K 0–18 GPa) 12 different Results indicate it higher than the graphite whole studied region. Therefore, seems carbon-only meta-stable Introducing additional to stabilize discussed. Our calculations confirm solid consisting chains stabilized 3 CH end groups.
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