The electronic and structural possibilities of a recently conceived, as-yet unsynthesized, AM6E8 (or A2M6E8) structural type are explored. With A an alkaline earth metal, M a transition metal, and E a main group element, a range of geometries containing M–M pairs with very short separations is feasible. Density functional theory geometry optimizations and an extended Hückel analysis of the bond...

The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first pri...

Understanding the speciation and binding of heavy metal ions in different environments is central to nuclear waste management processes. Due to the obvious safety and health hazard in experimental studies, theoretical calculations can be used as an alternative tool to study the chemistry of toxic heavy metal ions. Although several quantum chemical methods with variable accuracy are available, a...

A new form of nanoporous material, metal intercalated covalent organic framework (MCOF) is proposed and its energy storage property revealed. Employing density functional and thermodynamical analysis, we find that stable, chemically active, porous materials could form by stacking covalent organic framework (COF) layers with metals as a gluing agent. Metal acts as active sites, while its aggrega...

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

the adsorption of a number of amino acids on a defected single-walled carbon nanotube (swcnt) isinvestigated by using the density-functional theory (dft) calculations. the adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

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in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...