Magnetism in Carbon Nanoscrolls: Quasi-Half-Metals and Half-Metals in Pristine Hydrocarbons  

作　　者：Lin Lai Jing Lu Lu Wang Guangfu Luo Jing Zhou Rui Qin Yu Chen Hong Li Zhengxiang Gao Guangping Li Wai Ning Mei Yutaka Maeda Takeshi Akasaka and Stefano Sanvito 

机构地区：[1]State Key Laboratory for Mesoscopic Physics and Department of Physics,Peking University,Beijing 100871,China [2]Department of Physics,University of Nebraska at Omaha,Omaha,Nebraska 68182-0266,USA [3]SICAS Center,Lee Hall,SUNY Oneonta,Oneonta,NY 13820,USA [4]Department of Chemistry,Tokyo Gakugei University,Tokyo 184-8501,Japan [5]PRESTO,Japan Science and Technology Agency,4-1-8 Honcho Kawagushi,Saitama,Japan [6]Center for Tsukuba Advanced Research Alliance,University of Tsukuba,Ibaraki 305-8577,Japan [7]School of Physics and CRANN,Trinity College,Dublin 2,Ireland

出　　处：《Nano Research》2009年第11期844-850,共7页纳米研究（英文版）

基　　金：the National Natural Science Foundation of China(NSFC)(Grant Nos.10774003,10474123,10434010,90606023,and 20731160012);National 973 Projects(No.2007CB936200,Ministry of Science and Technology(MOST)of China);Program for New Century Excellent Talents in University of Ministry of Education(MOE)of China,the Grant-in-Aid for National Research Grid Initiative(NAREGI)Nanoscience Project from the Ministry of Education,Sports,Culture,Science and Technology(MEXT)of Japan,the Kurata Memorial Hitachi Science and Technology Foundation,and Nebraska Research Initiative(No.4132050400)of USA.

摘　　要：A magnetic ground state is revealed for the first time in zigzag-edged carbon nanoscrolls(ZCNSs)from spin-unrestricted density functional theory calculations.Unlike their flat counterpart-zigzag-edged carbon nanoribbons,which are semiconductors with spin-degenerate electronic structure-ZCNSs show a variety of magnetic configurations,namely spin-selective semiconductors,metals,semimetals,quasi-half-metals,and half-metals.To the best of our knowledge,this is the first discovery of quasi-half-metals and half-metals in a pure hydrocarbon without resort to an external electric field.In addition,we calculated the spin-dependent transportation of the semiconducting ZCNSs with 12 and 20 zigzag chains,and found that they are 13% and 17% at the Fermi level,respectively,suggesting that ZCNS can be an effective spin filter.

关 键 词：Carbon nanoscrolls quasi-half-metals HALF-METALS graphene spin-selective spin filter 

分 类 号：TG1[金属学及工艺—金属学]