Some endohedrally beryllium doped C-116 structures - PM3 treatment

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Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.588, ss.127-132, 2002 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 588
• Basım Tarihi: 2002
• Doi Numarası: 10.1016/s0166-1280(02)00150-1
• Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.127-132
• Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Endohedrally Be species doped C-116, the strong dimer of C-60, structures are considered for PM3 (RHF) type semiempirical quantum chemical treatment. The structures were found to be stable but endothermic. However, Be@C-116 was found to be more stable and less endothermic than C-116 and Be-2@C-116 even found to be more stable and less endothermic than the others. The probable causes for this behavior are discussed. (C) 2002 Elsevier Science B.V. All rights reserved.