Equilibrium structure of CuO and CuS using the interionic force model
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular structure of monomeric CuO and CuS has been determined by recent quantum chemical calculations and electron diffraction experiments. In the present work, the molecular dynamics of the interionic force model has been applied to obtain the equilibrium structure of these molecules. The equilibrium bond lengths and bond angles obtained have compared with the experimental data and reported values. It has been noted that the theoretical methods applied so far are mostly based on density functional theory and the reported results were much away from the experimental values. The results obtained in this work, are the overall agreement with experimental values. The partial pair distribution functions have been calculated with the HNC approximation using the interatomic pair potentials determined by the presented model.
Açıklama
5th International Romanian Conference on Advanced Materials -- SEP 11-14, 2006 -- Bucharest, ROMANIA
Anahtar Kelimeler
Cuo, Cus, Interionic Force Model, Electronic-Structure, Simulation-Model, Shell-Model, Mgo, Molecules, Aluminum, Oxide
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q3
Scopus Q Değeri
Q4
Cilt
9
Sayı
6