羟基饱和锯齿型石墨烯纳米带的电子结构  

Electronic structure of zigzag graphene nanoribbin terminated by hydroxyl

作　　者：陶强[1,2] 胡小颖[1] 朱品文[2] 

机构地区：[1]长春大学理学院,长春130022 [2]吉林大学超硬材料国家重点实验室,长春130012

出　　处：《物理学报》2011年第9期591-595,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:51002061;51002014);吉林省自然科学基金(20101514)资助的课题~~

摘　　要：利用密度泛函理论,计算了羟基饱和锯齿型石墨烯纳米带(OH-ZGNRs)的相对稳定性和外加横向电场对其电子结构的影响.计算结果表明:OH-ZGNRs比氢饱和ZGNRs(H-ZGNRs)更为稳定,具有窄带隙自旋极化基态.此外,在外加横向电场作用下,OH-ZGNRs可实现半导体到半金属相转变.Using the density-functional theory, the structural stability and the effect of in-plane electric field on the electronic structure of zigzag graphene nanoribbin （OH-ZGNR）, which is terminated by hydroxyl, are explored. It is found that hydroxyl bonding on the ZGNR edge is much more stable than H-terminated ZGNR（H-ZGNRs）. The ground state of the ZGNR is spin-polarized with a narrow energy gap. Furthermore, transition from semiconducting to metallic phase in ZGNR can be achieved if a proper in-plane electric field is applied across the edges OH-ZGNR.

关 键 词：石墨烯纳米带 密度泛函理论 电场 

分 类 号：TB383.1[一般工业技术—材料科学与工程]