TY - JOUR
T1 - Change of magnetic properties of benzenes in multiple-decked sandwich clusters
T2 - Mnn(C6H6)n+1 (n = 1, 2)
AU - Muhida, R.
AU - Rahman, M. M.
AU - Tsuda, M.
AU - Roman, T. A.
AU - Diño, W. A.
AU - Nakanishi, H.
AU - Kasai, H.
PY - 2004/12/8
Y1 - 2004/12/8
N2 - Local magnetic moments in benzenes of a multiple-decked sandwich cluster, namely, Mnn(C6H6)n+1 (n = 1, 2) are investigated using density functional theory. A significant increase in the magnetic moments of benzenes was found in the 2pz orbitals. From the values of the local magnetic moments of Mn(C6H6)2 and Mn2(C6H6)3, we find that the local magnetic moment of benzene in the centre of the chain is larger than that at the edge position. These results indicate a promising possibility of changing the magnetic properties of benzenes using a magnetic material.
AB - Local magnetic moments in benzenes of a multiple-decked sandwich cluster, namely, Mnn(C6H6)n+1 (n = 1, 2) are investigated using density functional theory. A significant increase in the magnetic moments of benzenes was found in the 2pz orbitals. From the values of the local magnetic moments of Mn(C6H6)2 and Mn2(C6H6)3, we find that the local magnetic moment of benzene in the centre of the chain is larger than that at the edge position. These results indicate a promising possibility of changing the magnetic properties of benzenes using a magnetic material.
UR - http://www.scopus.com/inward/record.url?scp=10444245008&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/16/48/041
DO - 10.1088/0953-8984/16/48/041
M3 - Article
AN - SCOPUS:10444245008
SN - 0953-8984
VL - 16
SP - S5749-S5753
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 48
ER -