First principles calculations of the electronic and geometric structure ofAg27Cu7nanoalloy
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چکیده
منابع مشابه
First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2
Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate Be BH4 2 . From total energy calculations, we show that—in contrast to the other boranates and alanates—hydrogen desorption directly to the elements is likely and is at...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.77.195404