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Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

التفاصيل البيبلوغرافية
العنوان: Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
المؤلفون: Ibrahim, Medhat, ElHaes, Hanan, Hameed, Ali Jameel, Essa, Ali Hashem
المصدر: Eclética Química. January 2008 33(1)
بيانات النشر: Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP, 2008.
سنة النشر: 2008
مصطلحات موضوعية: hetrofullerene, C80, final heat of formation, vibrational spectrum
الوصف: Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.
نوع الوثيقة: article
وصف الملف: text/html
اللغة: English
تدمد: 0100-4670
DOI: 10.1590/S0100-46702008000100003
URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000100003
حقوق: info:eu-repo/semantics/openAccess
رقم الأكسشن: edssci.S0100.46702008000100003
قاعدة البيانات: SciELO
الوصف
تدمد:01004670
DOI:10.1590/S0100-46702008000100003