Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure
Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure
复制标题
DOI：
10.1103/physrevlett.106.145502
复制
发表时间：
2011-04-08
影响因子：
8.6
通讯作者：
Needs, Richard J.
中科院分区：
文献类型：
--
作者：
Sun, Jian;Klug, Dennis D.;Needs, Richard J.
我们使用搜索方法和第一性原理电子结构计算相结合，预测一氧化碳（CO）的新结构，这是能量上比已知的结构更稳定。零压下最稳定的一氧化碳形式是由具有单键和双键的金属多羰基链组成，而不是常见的三键绝缘CO分子。在压力> 2GPa时，最稳定的相是半导体和绝缘的单键三维骨架和层状结构。我们还发现了一个分子Pbcm结构，这是更稳定的比R3c结构先前提出的所观察到的α相。
We use a combination of a searching method and first-principles electronic structure calculations to predict novel structures of carbon monoxide (CO) which are energetically more stable than the known structures. The most stable forms of CO at zero pressure consist of metallic polycarbonyl chains with single and double bonds, rather than the familiar triply bonded insulating CO molecules. At pressures >2 GPa the most stable phases are semiconducting and insulating singly bonded three-dimensional framework and layered structures. We also find a molecular Pbcm structure which is more stable than the R3c structure proposed previously for the observed epsilon phase.