Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P a...

1566-1199/$ see front matter 2010 Elsevier B.V doi:10.1016/j.orgel.2010.07.023 ⇑ Corresponding author. E-mail address: [email protected] (Z.-L. Guan This article focuses on the electronic structure of the poly(3-hexylthiophene):phenyl-[6,6]C61 butyric acid methyl ester (P3HT:PCBM) blend, widely used in bulk heterojunction (BHJ) solar cells. Given the fact that the surface of the blend film i...

the research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. these materials are promising for optoelectronic device technology such as solar cells. on the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the co...

Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion-corrected relativistic density functional theory. The bonding mechanism in linear chains cyanogen halide (X−CN), halocyanoacetylene (X−CC−CN), and 4-halobenzonitrile (X−C6H4−CN) examined for X = H, Cl, Br, I. Our energy decomposition Kohn-Sham molecular-orbital analyses revealed the stud...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al ato...

the effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at b3lyp/6-311++g**//b3lyp/6-31+g* level. the singlet-triplet energy gaps, δes-t , values for all the above speciesincrease through fluorinated up, δes-ts and δehomo–lumos support the stability of the singlet statesinspite of...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...