کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1865948 1037901 2008 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Detecting the lowest-energy structures of CAu16q(q=−1,0)(q=−1,0)
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
Detecting the lowest-energy structures of CAu16q(q=−1,0)(q=−1,0)
چکیده انگلیسی

Using scalar relativistic density-functional simulations, we have performed a detailed study of the structural and electronic properties of CAu16q(q=−1,0)(q=−1,0). We have discovered that the most stable configurations of both the neutral and anionic C-doped gold clusters are not endohedral structures but distorted close-flat cages, in which the carbon atom prefers forming covalent bonds with its four nearest-neighboring gold atoms. Despite the geometrical similarity between the CAu4 and SiAu4, the lowest-energy CAu16q(q=−1,0)(q=−1,0) show a square-pyramid local structure around the dopant carbon just like the cases of GeAu16− and SnAu16−, displaying different photoelectron spectroscopy with those of isomers with a dangling gold atom atop carbon.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 372, Issue 42, 13 October 2008, Pages 6392–6395
نویسندگان
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