Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
نویسندگان
چکیده
منابع مشابه
Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon.
Using the minima hopping global geometry optimization method on the density functional potential energy surface we show that the energy landscape of boron clusters is glasslike. Larger boron clusters have many structures which are lower in energy than the cages. This is in contrast to carbon and boron nitride systems which can be clearly identified as structure seekers. The differences in the p...
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متن کاملTheoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes
In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2011
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.106.225502