conclusions consequently, small diameter scnt interaction with nucleic acid bases is noncovalent. also, the results revealed that small diameter scnt interaction especially scnt (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery. objectives hence, the quantum mechanics (qm) method based on ab initio was used for this ...

 First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...

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...

based on the crystal and magnetic structural properties of some gd intermetallic compounds, it is shown that with increasing conduction electron concentration, gd experiences electronic and magnetic instability, and that these behaviors point to the appearance of kondo lattice. we suggest that the conduction electrons have gained local character. it is shown that kondo effect should be observed...

We describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. We present a new method for computing, electronic transport wave function and Greens function of the disordered Graphene. In this method, based on the small rectangular approximation, break up the potential barriers in to small parts. Then using the f...

This review article presents the collected recent findings and advancements in understanding and manipulating the electronic properties of the Au/Ag NP system from the standpoint of controlling the characteristics of heterostructured core-shell NPs. The discovery of the electronic transfer effect through analysis of both Ag-Au and Au-Ag type NPs inspired the analysis of the resulting enhanced p...