<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 pr...
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https://www.riss.kr/link?id=A107527305
2005
-
SCI,SCIE,SCOPUS
학술저널
2469-2473(5쪽)
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
<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 pr...
<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>