First-principles electronic structure calculations for peanut-shaped C120molecules
نویسندگان
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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Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...
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ژورنال
عنوان ژورنال: Science and Technology of Advanced Materials
سال: 2004
ISSN: 1468-6996,1878-5514
DOI: 10.1016/j.stam.2004.02.026