Electronic and geometrical structures of Fe4Cn(CO)m (n+m≤6) and Fe4Cn (n=7—16) clusters along with their singly negatively and positively charged ions are computed using density functional theory with generalized gradient approximation (DFT-GGA). Isomers with CO bonded directly to the iron atoms and bonded to a carbon atom chemisorbed on the cluster surface are optimized for the Fe4C2CO, Fe4C2(...

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces – admittedly however, the data base for reactions at surfaces is still somewhat small. In the present paper the powe...

Nonadiabatic effects play an important role in many chemical processes. In order to study the underlying nonadiabatic potential-energy surfaces PESs , we present a locally constrained density-functional theory approach, which enables us to confine electrons to subspaces of the Hilbert space, e.g., to selected atoms or groups of atoms. This allows one to calculate nonadiabatic PESs for defined c...

Applicability of the approximate kinetic energy functionals to study hydrogen-bonded systems by means of the formalism of Kohn–Sham equations with constrained electron density KSCED Cortona, Phys. Rev. B 44, 8454 1991 ; Wesołowski and Warshel, J. Phys. Chem. 97, 805

Enhanced superconductivity is sought by employing heterostructures composed of boron-doped graphene and iron selenide. Build-up of a composite manifold of near-degenerate noninteracting states formed by coupling top-of-valence-band states of FeSe to bottom-of-conductionband states of boron-doped graphene is demonstrated. Intraand intersubsystem excitons are explored by means of density function...

We predict the existence of a new ferromagnetic shape memory alloy Ga2MnNi using density functional theory. The martensitic start temperature (TM ) is found to be approximately proportional to the stabilization energy of the martensitic phase (δEtot) for different shape memory alloys. Experimental studies performed to verify the theoretical results show that Ga2MnNi is ferromagnetic at room tem...

A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the interaction between the surfaces themselves. The densities and static image-plane positions that are n...

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the formation of elements in the universe or the mechanisms that power stars and reactors. The predictive power of the theory depends on the amount of physics embedded ...

First-principles calculations based on density functional theory are performed on graphene/BN and BN bilayers to investigate the effect of the strain on their energy gaps. For the graphene/BN bilayer, the bands have characteristic graphenelike features with a small band gap at K. Application of strain modulates the band gap, whose magnitude depends on the strength of interaction between constit...

A short overview is presented of the density functional theory and molecular dynamics (DFT±MD) method and of a code (CPMD) based on a plane wave scheme. Its power is shown through the survey of speci®c applications to diverse frontier areas of chemistry and materials science that make use of parallel computing. Ó 2000 Elsevier Science B.V. All rights reserved.