Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment

Turker, L

doi:10.1016/s0166-1280(03)00084-8

Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.626, ss.203-207, 2003 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 626
Basım Tarihi: 2003
Doi Numarası: 10.1016/s0166-1280(03)00084-8
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.203-207
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well. (C) 2003 Elsevier Science B.V. All rights reserved.