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Stability characteristics of single-walled boron nitride nanotubes

Ansari R., Rouhi S., Mirnezhad M., Aryayi M.

Archives of Civil and Mechanical Engineering

2015

Vol. 15, no. 1

162--170

Boron nitride nanotubes, like carbon nanotubes, possess extraordinary mechanical properties. Herein, a three-dimensional finite element model is proposed in which the nanotubes are modeled using the principles of structural mechanics. To obtain the properties of this model, a linkage between the molecular mechanics and the density functional theory is constructed. The model is utilized to study the buckling behavior of single-walled boron nitride nanotubes with different geometries and boundary conditions. It is shown that at the same radius, longer nanotubes are less stable. However, for sufficiently long nanotubes the effect of side length decreases.

Theoretical study of new pyranoquinoxaline, pyrimido (pyrido) pyranoquinoxaline and quinoxalinone derivatives

Castro E. A., Moustafa O. S.

Bulletin of the Polish Academy of Sciences. Chemistry

2003

Vol. 51, No. 1

59-69

We present the results of structural theoretical calculations made with the Molecular Mechanics method for a series of new pyranoquinoxaline, pyrimido (pyrido) pyranoquinoxaline and quinoxalinone derivatives which have been recently synthetized. The different contributions to the steric energy are analysed for the new 19 molecules, some particular structural features are discussed and some possible extensions are pointed out.