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
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Structure, electronic state, and energy of semiconductor binary micro-clusters, GaxPy and GaxPyâ, 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 GaxPyâ (x+y=8), in comparison with the corresponding neutral cluster. The calculations predict the existence of previously unknown isomers (i.e. Ga1P7â, Ga2P6â, Ga3P5â, Ga6P2â, and Ga7P1â). Among different GaxPy and GaxPyâ (x+y=8) clusters, Ga4P4 and Ga4P4â are more stable. Two types of energy separations are reported in this study, adiabatic electron affinities (ÎEAEA) and vertical detachment energies (ÎEVDE), 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
Journal: Acta Physico-Chimica Sinica - Volume 22, Issue 10, October 2006, Pages 1253-1259
نویسندگان
Caihong Guo, Jianfeng Jia, Ling Guo, Haishun Wu,