Structural and electronic properties of AlP doped Huckel type cyclacene with four benzenoid rings
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.14, sa.9, ss.1183-1189, 2003 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 14 Sayı: 9
- Basım Tarihi: 2003
- Doi Numarası: 10.1142/s0129183103005339
- Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1183-1189
- Orta Doğu Teknik Üniversitesi Adresli: Evet
Özet
Cyclacene of the Huckel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.