In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

Fluorescence and phosphorescence are photon emission processes that occur during molecular relaxation from electronic excited states. These photonic processes involve transitions between electronic and vibrational states of polyatomic fluorescent molecules (fluorophores). The Jablonski diagram (Figure 1) offers a convenient representation of the excited state structure and the relevant transiti...

using the computational methods, the interaction effect of tyrosine amino acid on graphene wasinvestigated. for this purpose, the density functional theory (dft) in the ground state of 6-31gwas used, and the interaction effects of tyrosine on graphene was investigated through attachmentto three different base positions. different parameters such as energy levels, the amount ofchemical shift in ...

We extended the Schwinger boson construction to obtain wave functions that are resonating valence bond (RVB) counterparts of the degenerate coplanar classical states on the kagome lattice. We examined all 84 of them on the 36-site cluster and found that they form a narrow energy band. On the 12-site cluster, there are only four such states and their superpositions accurately account for the sec...

A novel supersonic beam of ground-state boron atoms [B(2P)] was employed to investigate the reaction of B(2P) with acetylene [C2H2( g+)] at an average collision energy of 16.3 ± 0.4 kJ mol−1 at the most fundamental microscopic level. The crossed molecular beam technique was used to record time of flight spectra at mass to charge ratios of 36 (11BC2H+), 35 (10BC2H+/11BC2+), and 34 (10BC2+) at di...

The group theoretical analysis of the electronic structure of l,4-dihydro-l,4-bis (dicyanoinethylene)triptycene leads to an interesting but rarely documented notion, "charge transfer transition for symmetry forbidden charge transfer interaction" , which was supported by the substituent effects on the charge transfer band shifts. The substituent effects on the charge transfer band shifts were al...

We have carried out first-principles totalenergy calculations of bulk and (001) surfaces of PbZrO3. The ground state for bulk PbZrO3 is determined to be the antiferroelectric orthorhombic phase, with the ferroelectric rhombohedral and paraelectric cubic phases being 0.14 and 0.39 eV per formula unit higher in energy, respectively. PbOand ZrO2-terminated (001) surfaces, either clean or when hydr...