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Bazylewski, Paul F.,Kim, Kyung Hwan,Forrest, Jay L.,Tada, Hirokazu,Choi, Dong Hoon,Chang, Gap Soo Elsevier 2011 Chemical physics letters Vol.508 No.1
<P><B>Graphical abstract</B></P><P><ce:figure id='f0025'></ce:figure></P><P><B>Highlights</B></P><P>► Verification of energy symmetry breaking of C<SUB>60</SUB> π-orbitals due to side chain. ► Angle-dependent π<SUP>∗</SUP> feature revealing asymmetrical orbital distribution of PCBM. ► The presence of partially lifted LUMO degeneracy around the attachment point. ► Ordered molecular stacking structures determined from X-ray polarization dependence.</P> <P><B>Abstract</B></P><P>The electronic structure and molecular stacking arrangement of [6,6]-phenyl-C<SUB>61</SUB>-butyric acid methyl ester (PCBM) was studied using a combination of near-edge X-ray absorption fine structure measurements and density functional theory calculations. Measurements show that the side chain lifts the energy degeneracy of the C60 molecular orbitals around the chain attachment. This breaks the orbital symmetry of the LUMO of the C60 backbone which is observed through polarization dependence of C 1s→π<SUP>∗</SUP> transitions. This dependence is analyzed to determine the bulk crystal structure of PCBM. X-ray emission and absorption measurements indicate the band gap energy of PCBM to be 1.87eV.</P>