Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN
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چکیده
منابع مشابه
Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties
Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew-Burke-Ernzerhof. This BN, called Pnma-BN, cont...
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To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...
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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...
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 B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.184108