AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60

Turker, L; Erkoc, ŞAKİR

doi:10.1016/s0166-1280(03)00421-4

AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60

Atıf İçin Kopyala

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.638, ss.37-40, 2003 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 638
Basım Tarihi: 2003
Doi Numarası: 10.1016/s0166-1280(03)00421-4
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.37-40
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported. (C) 2003 Elsevier B.V. All rights reserved.