کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418119 | 1506940 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure and electronic properties of Pdn clusters and their interactions with single S atom studied by density-functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The geometries, stabilities and electronic properties of Pdn and Pdnâ1S (n = 2-10) clusters have been systematically investigated by making use of density-functional theory (DFT) and all-electron spin-polarized generalized gradient approximation (GGA). The optimized geometries of the Pdn and Pdnâ1S clusters have been considered, and the growth patterns of the Pdnâ1S clusters have been discussed with respect to S-capped or S-substituted Pdn clusters. On the basis of the optimized geometries, various energetic properties including the average binding energies, the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the fragmentation energies, and the second-order difference of energies (âµ2E) have been calculated for the most stable isomers of Pdn and Pdnâ1S clusters. The investigation on the atomic average binding energies, fragmentation energies, and second-order difference of energies shows that the Pdnâ1S (n = 4, 6, 8) clusters have high stability. Moreover, narrowing of the HOMO-LUMO gaps is usually found for the Pdnâ1S clusters (except for the two with n = 3 and 9) as compared with the Pdn clusters, indicating that S atom doping leads to increase in the chemical activity of the Pdn clusters, which could be attributed to the transfer of charge from Pd atoms to S atom as evidenced by Mulliken charge population analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 131-136
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 131-136
نویسندگان
Guoli Qiu, Mei Wang, Guili Wang, Xianfeng Diao, Dongqiu Zhao, Zuliang Du, Yuncai Li,