Stable low pressure polymeric insulating phases of carbon monoxide predicted using first principles methods
作者单位：National Laboratoryof Solid State Microstructures Collaborative Innovation Center of Advanced Microstructures and School of PhysicsNanjing University Departmentof Materials Science&Metallurgy University of Cambridge Steacie Institute for Molecular Sciences National Research Council of Canada
会议名称：《第十八届中国高压科学学术会议》
会议日期：2016年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学]
摘 要：We have used crystal structure prediction methods and first-principles caculations to explore low-energy and pressure structures of carbon monoxide(CO).The most stable structure at low pressures is found to be a crystalline polymeric structure of Pna21 symmetry rather than a molecular *** Pna21 structure is insulating,in contrast to an earlier prediction of a metalic ground state structure for *** Pna21structure is insulating,in contrast to an earlier prediction of a metallic ground state