The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

The neighbor distribution in hard-sphere and hard-disk fluids is analyzed using Voronoi tessellation. The statistical measures analyzed are the nth neighbor coordination number (Cn), the nth neighbor distance distribution [fn(r)], and the distribution of the number of Voronoi faces (Pn). These statistics are sensitive indicators of microstructure, and they distinguish thermodynamic and annealed...

Let Kn denote the complete undirected graph on n vertices. A Steiner pentagon covering design (SPCD) of order n is a pair (Kn;B), where B is a collection of c(n)= n=5 n−1=2 pentagons from Kn such that any two vertices are joined by a path of length 1 in at least one pentagon of B, and also by a path of length 2 in at least one pentagon of B. The existence of SPCDs is investigated. The main appr...

Dislocations govern the properties of crystals. Yet, how pentagon–heptagon (5|7) pairs in grain boundaries (GBs) affect mechanical MoS2 remains poorly known. Using atomistic simulations and continuum disclination dipole model, we show that depending on tilt angle 5|7 dislocation arrangement, GB strength can be enhanced or reduced with angle. For zigzag-tilt GBs primarily composed Mo5|7 + S5|7 d...

We show that universal rogue wave patterns exist in integrable systems. These comprise fundamental waves arranged shapes such as a triangle, pentagon and heptagon, with possible lower-order at the center. appear when one of internal parameters bilinear expressions gets large. Analytically, these are determined by root structures Yablonskii–Vorob’ev polynomial hierarchy through linear transforma...

The real vector space of non-oriented graphs is known to carry a differential graded Lie algebra structure. Cocycles in the Kontsevich graph complex, expressed using formal sums on $n$ vertices and $2n-2$ edges, induce -- under orientation mapping infinitesimal symmetries classical Poisson structures arbitrary finite-dimensional affine manifolds. Willwacher has stated existence nontrivial cocyc...

A carbon heptagon ring is a key unit responsible for structural defects in sp(2)-hybrized carbon allotropes including fullerenes, carbon nanotubes and graphenes, with consequential influences on their mechanical, electronic and magnetic properties. Previous evidence concerning the existence of heptagons in fullerenes has been obtained only in off-line halogenation experiments through top-down d...

We have carried out a large number of studies using AOARD grant. We have acknowledged AOARD on all these publications related to the project, which is listed below. Here, we give abstract of all the works carried out under this grant. We have used first-principles density functional theory (DFT) calculations for a systematic study on the structural stability, electronic, magnetic and transport ...

We show that every pair of hexagons in a fullerene graph satisfying the isolated pentagon rule (IPR) forms a resonant pattern. This solves a problem raised by Ye et al. [SIAM J. Discrete Math. 23(2):2009, p. 1023–1044].

Ein schalenförmiges , stickstoffdotiertes Nanographen, das aus einem Pyrrolo[3,2-b]pyrrol-Kern besteht, der mit sechs zirkulär miteinander verbundenen Aren-Ringen substituiert ist, durchläuft die Bowl-to-Bowl-Inversion niedriger Barriere. Die Inversion ähnelt eines Regenschirms, im Wind umklappt. Der Übergangszustand ist nicht planar, sondern besitzt eine verdrehte, S-förmige Konformation Ci-Sy...