کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375181 | 1504286 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO2CO3, from first principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO2CO3, from first principles Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO2CO3, from first principles](/preview/png/5375181.png)
چکیده انگلیسی
Band theoretical results are presented on UO2CO3, based on computations within the density functional theory. The equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 176Â GPa. A higher value for anisotropic compression along the linear uranyl characterizes its incompressibility. The electronic band structure shows a semiconducting behavior (â¼2Â eV band gap) with little band dispersion. From chemical bonding plots and electron localization function mapping, oxygen atoms are found to preferentially bind with uranium for one sublattice and to carbon forming the carbonate ions for the two others. This further illustrates the ionic-like (UO2)2+(CO3)2â chemical picture.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 372, Issues 1â3, 16 June 2010, Pages 46-50
Journal: Chemical Physics - Volume 372, Issues 1â3, 16 June 2010, Pages 46-50
نویسندگان
Samir F. Matar,