The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in ...

A new mixed  halo chromate  nanoparticle compound was synthesised and characterized. Triphenylphosphonium trifluoroiodochromate (III)[P(C6H5)3H]+[CrF3I]- nanoparticle was synthesized by using triphenylphosphonium  iodide reaction with CrF3, in the presence of  3-mercaptopropionic acid. This method is a simple and direc...

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT), electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper co...

The electronic spectrum of the CUO molecule was investigated with the IHFSCC-SD (intermediate Hamiltonian Fock-space coupled cluster with singles and doubles) method and with TD-DFT (time-dependent density functional theory) employing the PBE and PBE0 exchange-correlation functionals. The importance of both spin-orbit coupling and correlation effects on the low-lying excited-states of this mole...

In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT within the Local Density Approximation (LDA). Fully self-consistent Kohn-Sham functional was performed. We used the Ceperley-Alder (CA) form of the exchange-correlation Potential in LD...

A structure elucidation strategy combining X-ray Absorption Spectroscopy (XAS) and Density Functional Theory (DFT) is demonstrated and reveals the existence of the [Tc=O](2+) moiety.

Bowl-in-bowl stacking of buckybowls on a copper surface is observed via scanning tunneling microscopy (STM) at low temperatures and characterized by density functional theory (DFT) calculations.