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Leigh, D.F.,Owen, J.H.G.,Lee, S.M.,Porfyrakis, K.,Ardavan, A.,Dennis, T.J.S.,Pettifor, D.G.,Briggs, G.A.D. Elsevier 2005 Chemical physics letters Vol.414 No.4
<P><B>Abstract</B></P><P>Two different structural isomers of Nd@C<SUB>82</SUB> have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface.</P>
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>