کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575370 | 1504343 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Geometries of small tungsten clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Geometries of anionic, neutral, and cationic small tungsten clusters Wn (n = 3-6) have been studied using a density functional method. For each cluster studied, a number of low-lying states with specific geometries were found and possible candidates for the global minimum were determined. All the candidates have small spin multiplicities: 1 or 3 for the neutral clusters, and 2 or 4 for the ionic clusters. Compact (for n > 3, three-dimensional) shapes are generally favored for geometries of the clusters except for some low-profile isomers of the tetramers. For anionic clusters, the most promising global minimum candidates were suggested by simulated photoelectron spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 316, Issues 1â3, 19 September 2005, Pages 45-52
Journal: Chemical Physics - Volume 316, Issues 1â3, 19 September 2005, Pages 45-52
نویسندگان
Wataru Yamaguchi, Junichi Murakami,