کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7832436 1503295 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Study on the Structure and Property of the Neutral GaxPy (x+y=8) and Anionic Gallium Phosphide Clusters Using DFT
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Study on the Structure and Property of the Neutral GaxPy (x+y=8) and Anionic Gallium Phosphide Clusters Using DFT
چکیده انگلیسی
Structure, electronic state, and energy of semiconductor binary micro-clusters, GaxPy and GaxPy−, having eight atoms have been computed using density functional theory (DFT) method. Structural optimization and frequency analysis are performed at the B3LYP/6-311+G(2df) level. The charge-induced structural changes of these anions have been discussed. The strong Ga-P bond is favored over the P-P bond in GaxPy− (x+y=8), in comparison with the corresponding neutral cluster. The calculations predict the existence of previously unknown isomers (i.e. Ga1P7−, Ga2P6−, Ga3P5−, Ga6P2−, and Ga7P1−). Among different GaxPy and GaxPy− (x+y=8) clusters, Ga4P4 and Ga4P4− are more stable. Two types of energy separations are reported in this study, adiabatic electron affinities (ΔEAEA) and vertical detachment energies (ΔEVDE), wherever applicable, and are compared with those described in other published data in the literature. Adiabatic electron affinities for Ga4P4 and Ga5P3 are in good agreement with those obtained in the experiments. Mulliken population analyses indicate that the bonding in GaP clusters is of a mixed type.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 22, Issue 10, October 2006, Pages 1253-1259
نویسندگان
, , , ,