B3LYP and data for dissociation of B–B bond in the cluster.
B3LYP and data for angle distortion of H–B–H in the cluster.
X3LYP (filled) and (opened) results on B–H (triangle) and N–H (square) bond energies in and clusters as a function of the out-of-plane angle. The inset displays the H–B–N angle in the cluster where red, blue, and white atoms mean boron, nitrogen, and hydrogen, respectively.
Pathways for the chemical reaction ; (a) when two hydrogen atoms bond chemically with two adjacent B and N atoms of the borazine, and (b) when two hydrogen atoms are bonded with two B and N atoms opposite to each other, where the geometries are obtained from B3LYP DFT calculations. The bold and dot lines indicate the reaction pathways obtained from B3LYP and , respectively, where red, blue, and white atoms mean boron, nitrogen, and hydrogen, respectively.
Equations of states for compression and tension of -BN and -BN crystals, calculated using the (a) PW91 and (b) methods.
Atom parameters (energies are in units of kcal/mol).
Coulomb and 1–3 bond order correction parameters
van der Waals and bond radius parameters.
Bond energy parameters ( and are in units of kcal/mol).
Bond order parameters.
Valence angle parameters.
Torsion angle parameters (, , and are in units of kcal/mol).
Bond dissociation energies as well as bond distances and angles used for the optimized parameters for (the geometries are shown in Fig. 1). Energies are in units of kcal/mol.
Lattice parameters for and crystals and phase stabilities for the relative to the , determined through calculations using DFT and .
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