TY - JOUR
T1 - Planar tetracoordinate carbon strips in edge decorated graphene nanoribbon
AU - Wu, Menghao
AU - Pei, Yong
AU - Zeng, Xiao Cheng
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2010/4/28
Y1 - 2010/4/28
N2 - We predicted highly stable Cu-decorated zigzag graphene nanoribbons (ZGNRs) containing planar tetracoordinate carbon (ptC) strip(s). The computed electronic band structures suggest that the Cu-decorated ZGNRs are semiconducting. The Hirshfeld spin analysis suggests significant spin distribution at the edge ptC atoms. The two ptC strips are antiferromagnetically coupled, even though the edge Cu atoms do not exhibit significant magnetism. The stability of the multicenter ptC strip stems from both the highly delocalized n orbital of ZGNRs and nearly perfect match between Cu-Cu bonding geometries and carbon atoms at the ZGNR edges. © 2010 American Chemical Society.
AB - We predicted highly stable Cu-decorated zigzag graphene nanoribbons (ZGNRs) containing planar tetracoordinate carbon (ptC) strip(s). The computed electronic band structures suggest that the Cu-decorated ZGNRs are semiconducting. The Hirshfeld spin analysis suggests significant spin distribution at the edge ptC atoms. The two ptC strips are antiferromagnetically coupled, even though the edge Cu atoms do not exhibit significant magnetism. The stability of the multicenter ptC strip stems from both the highly delocalized n orbital of ZGNRs and nearly perfect match between Cu-Cu bonding geometries and carbon atoms at the ZGNR edges. © 2010 American Chemical Society.
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U2 - 10.1021/ja1002026
DO - 10.1021/ja1002026
M3 - RGC 21 - Publication in refereed journal
SN - 0002-7863
VL - 132
SP - 5554
EP - 5555
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 16
ER -