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 nanoribbo...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.展开更多
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.
文摘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.
