一氧化碳纳米管束低压相的第一性原理研究  

First-principles prediction of carbon monoxide nanotube bundles in low pressure phase

作　　者：周红才 黄树来[1] 李桂霞[1] 于桂凤[1] 王娟[1] 步红霞 Zhou Hong-Cai;Huang Shu-Lai;Li Gui-Xia;Yu Gui-Feng;Wang Juan;Bu Hong-Xia(Science and Information College,Qingdao Agricultural University,Qingdao 266109,China;College of Physics and Electronic Engineering,Qilu Normal University,Jinan 250200,China)

机构地区：[1]青岛农业大学理学与信息科学学院,青岛266109 [2]齐鲁师范学院物理与电子工程学院,济南250200

出　　处：《物理学报》2019年第21期249-256,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11604170);山东省高校科研项目(批准号:J16LJ06);山东省自然科学基金(批准号:ZR2014AQ018)资助的课题~~

摘　　要：对低压下一氧化碳(CO)晶体结构的研究已有半个多世纪,研究其晶体内部结构的方法有很多,实验人员通过红外设备进行红外分析,或者通过更先进的激光设备进行拉曼分析,以求得到精准的CO晶体的内部结构.通过基于不同原理的计算分析手段,科学家可以预言或者验证碳原子和氧原子如何排序来形成CO固体结构.基于密度泛函理论,本文设计了一种类似于碳纳米管束状结构的CO晶体结构.通过分析计算,该CO纳米管束状晶体是宽带隙半导体,与目前已经研究报道的最稳定的CO分子晶体和链状晶体相比,具有能量的更稳定性.截然不同的电子结构性质以及能量上的高度稳定性,使得该结构不仅丰富了低压下CO晶体结构的多样性,还为探究低压下CO晶体的内部结构提供了新的思路与方向.he crystal structure of carbon monoxide has been studied for more than half a century.The internalstructures of low-pressure carbon monoxide crystals have been investigated by means of infrared analysis andRaman analysis,and the internal structure of carbon monoxide has also been studied through computationalanalysis.Previous studies showed that carbon monoxide can produce different phase transitions at differentpressures,and thus forming new polymers with new physical properties such as electrical,optical andmechanical properties.In this paper,from first-principles calculations,we propose six nanotube structures madeof carbon monoxide,named Tube-3 Tube-8.The nanotubes are packed into the nanotube bundles,and carbonmonoxide nanotube bundle structures that are similar to carbon nanotube bundles are constructed by first-principles calculation.We study the structural,energy and electronic properties of the nanotubes and nanotubebundles.In order to evaluate the relative stability of the predicted nanotubes,we calculate the cohesive energyand phonon spectrum,and we also carry out the molecular dynamics analysis.The results show that there arethree nanotubes(Tube-4 Tube-6)that are relatively stable,of which Tube-5 nanotube is the most stable phase.We attribute the stability of Tube-5 to sp3-hybridized C atoms being nearest to the hybridized atoms ofdiamond.Then we investigate nanotube bundles from the three stable nanotubes,and accordingly name themBundles-4 Bundles-6.We calculate the enthalpy function under pressure and compare it with the enthalpyfunction of several known carbon monoxide molecular crystal and chain crystal,which are the most stablestructures according to the current studies.More pleasingly,we find that these nanotube bundles are morestable than these carbon monoxide molecular crystal and chain crystal at low pressure.In addition,bycalculating the energy bands of Tube-4 Tube-6,we can deduce that these nanotube bundles(Bundles-4 Bundles-6)are all wide band gap semiconductors,which are entirely differen

关 键 词：一氧化碳晶体 纳米管束结构 低压相 第一性原理 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TQ127.1[化学工程—无机化工]