کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1334142 979152 2005 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Copper position in type-I Ba8Cu4Si42 clathrate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Copper position in type-I Ba8Cu4Si42 clathrate
چکیده انگلیسی

Local structure of Cu in a type-I Ba8Cu4Si42 clathrate has been investigated by synchrotron X-ray powder diffraction, Cu K-edge extended X-ray absorption fine spectroscopy, X-ray absorption near edge spectroscopy (XANES) and theoretical calculation. It is found that XANES spectra cannot be explained by the substitution of Cu atoms at Si16i, and Si24k positions. Our calculations show that the binding energies of the Si atom in Si16i, Si24k and Si6c positions are 9.000, 9.495 and 8.911 eV, respectively. Both experimental and theoretical results support that Cu atoms in the type-I Ba8Cu4Si42 clathrate, as a doped element, prefer to occupy the least-binding Si, i.e., the Si6c sites. No structural change between 112 and 300 K was observed and the (100)-faceted cubic crystal has negligible distortion/ordering according to transmission electron microscopy.

Cu centered 23-atom cluster in type-I clathrate Ba8Cu4Si42.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 178, Issue 6, June 2005, Pages 1773–1777
نویسندگان
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