Some endohedrally carbon doped C-60 systems: AM1 treatment

Turker, L

doi:10.1016/j.theochem.2004.03.026

Some endohedrally carbon doped C-60 systems: AM1 treatment

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, ss.25-31, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 679
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.03.026
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.25-31
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Endohedrally carbon doped C-60 systems, nC@C-60, with n = 1, 5, 10, 15 as well as [C@C-60](+2) and [5C@C-60](+2) forms have been subjected to AM I (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented. (C) 2004 Elsevier B.V. All rights reserved.