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Hyperfine structure of Sc@C<sub>82</sub> from ESR and DFT
Morley, G W,Herbert, B J,Lee, S M,Porfyrakis, K,Dennis, T J S,Nguyen-Manh, D,Scipioni, R,van Tol, J,Horsfield, A P,Ardavan, A,Pettifor, D G,Green, J C,Briggs, G A D IOP Pub 2005 Nanotechnology Vol.16 No.11
<P>The electron spin <I>g</I>-?and hyperfine tensors of the endohedral metallofullerene Sc@C<SUB>82</SUB> are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the <I>g</I>-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandium d<SUB><I>yz</I></SUB> orbital, and this drives the observed anisotropy. </P>