The monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. In this work, the highly parameterized, empirical exchange–correlation functional M06–2X were employed to investigate the electronic sensitivity of pe...

Stone-Wales operators interchange four adjacent hexagons with two pentagon-heptagon 5|7 pairs that, graphically, may be iteratively propagated in the graphene layer, originating a new interesting structural defect called here Stone-Wales wave. By minimization, the Wiener index topological invariant evidences a marked anisotropy of the Stone-Wales defects that, topologically, are in fact prefera...

The mechanisms of formation of a metastable defect isomer of fullerene C 60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the " dynamic " Stone-Wales transformation at a high (sufficient for overcoming potential barriers) temperature can differ from the two " adiabatic " transformation paths discussed in the literature. This behavior is du...

Data are presented from the South Wales Congenital Malformation Survey (92,982 births 1964-6 inclusive) showing that within areas in South Wales there exists an inverse relation between previous spontaneous abortion rate and the prevalence at birth of neural tube defect (anencephaly or spina bifida cystica or both). This relation is independent of social class, parity, and maternal age, and is ...

To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...

Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers are investigated by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. It is observed in the TBMD simulations that two single vacancies coalesce into a 5-8-5 double vacancy at the temperature of 3000 K, and it is further reconstructed into a new defect structure, ...

Molecular dynamic simulation method has been employed to consider the critical buckling force, pressure, and strain of pristine and defected single-walled carbon nanotube (SWCNT) under axial compression. Effects of length, radius, chirality, Stone-Wales (SW) defect, and single vacancy (SV) defect on buckling behavior of SWCNTs have been studied. Obtained results indicate that axial stability of...

It has been shown that defect-free Stone–Wales (SW) free few-layer graphene (FLG) can be obtained by carbonizing lignin under conditions of self-propagating high-temperature synthesis (SHS). The was used as a modifying additive for pyrotechnic compositions. found the addition 2.5 mass % synthesized from to complex based on porous silicon and fluoropolymer leads significant increase in combustio...