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Volumn 111, Issue 49, 2007, Pages 13659-13663

The role of an asymmetric nitride cluster on a fullerene cage: The non-IPR endohedral DySc2N@C76

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; NITRIDES; SYNTHESIS (CHEMICAL);

EID: 38049139066     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp709650d     Document Type: Article
Times cited : (46)

References (40)
  • 1
    • 34547842101 scopus 로고    scopus 로고
    • For recent reviews, see: a
    • For recent reviews, see: (a) Dunsch, L.; Yang, S. Small 2007, 3, 1298-1320.
    • (2007) Small , vol.3 , pp. 1298-1320
    • Dunsch, L.1    Yang, S.2
  • 5
    • 0005572516 scopus 로고    scopus 로고
    • Akasaka, T, Nagase, S, Eds, Kluwer Academic Publishers: Dordrecht, The Netherlands
    • (b) Endofullerenes: A New Family of Carbon Clusters; Akasaka, T., Nagase, S., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2002.
    • (2002) Endofullerenes: A New Family of Carbon Clusters
  • 30
    • 84906403505 scopus 로고    scopus 로고
    • 76 (see Supporting Information S1).
    • 76 (see Supporting Information S1).
  • 35
    • 84906388800 scopus 로고    scopus 로고
    • DFT calculations for lanthanide elements with an unfilled f shell meet severe difficulties and require the use of more time-demanding relativistic theory. As the ionic radius of Y3, 0.90 Å) is very close to that of Dy3, 0.91 Å, ref 12e, the calculation results based on YSc2N@C76 are assumed to be transferable to the DySc2N@C 76- Reliability of such a replacement has been recently shown in the studies of GdxSc3-xN@C80 (ref 12d, Dy 3N@C80 (ref 12e, and Dy3N@C78 ref 10
    • 78 (ref 10).
  • 40
    • 84906403506 scopus 로고    scopus 로고
    • For Sc3N@C76, although the Td: 19151 cage is energetically the best candidate, the very small HOMO-LUMO gap for 7d: 19151 disfavors this cage see Table 1, Therefore, on the basis of the analysis of the energetic stability and the HOMO-LUMO gap, the C s: 17490 cage is also expected to be the best candidate for Sc 3N@C76. Experimentally, Sc3N@C76 was detected in the mixture by mass spectroscopic measurement but was not detectable any more after the first-step HPLC isolation, suggesting its much lower yield and/or lower stability than that of DySc2N@C 76
    • 76.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.