Theoretical Study of 3d-Metal Mononitrides Using DFT Method
نویسندگان
چکیده
3d-Metal mononitrides are studied using the density functional theory method. The lowest spin state for these dimers is obtained using the B3LYP hybrid functional with the 6-311 G* basis set. The equilibrium geometries, vibrational frequencies, binding energies, Mulliken, and natural orbital population analysis charges, natural orbital electronic configuration, electron affinity, and ionization potential are obtained. Mulliken as well as natural orbital population analysis charges indicate that for all dimers, in cations most of the positive charge localized on the transition metal atom where in anions most of the negative charge localized on nitrogen atom. The binding energies for 3d-metal mononitrides are higher than those for monocarbides and monoxides. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 107: 212–218, 2007
منابع مشابه
Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study
The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...
متن کاملTheoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...
متن کاملCalculations of the Atomic and the Electronic Structures of 4d-Transition-Metal Nitrides
Many compounds of the transition elements have certain properties which are not possessed by other compounds, due to the presence of the partially-filled shells of the d electrons in the transition-element ions. Because of interesting magnetic, superconducting, mechanical, and structural properties, they are materials of fundamental importance for magnetic storage devices, superconductors and i...
متن کاملSynthesis, Characterization and Theoretical Studies of a New Macroacyclic Schiff-Base Ligand Containing Piperazine Moiety and Related Mn(II), Cu(II), Ni(II) and Cd(II) Complexes
Four new [NiH2L](ClO4)2 (1), [CuH2L](ClO4)2 (2), [MnH2L](ClO4)2 (3) and [CdH2L](ClO4)2 (4), complexes were prepared by the reaction of a new Schiff base ligand and Cu(II), Ni(II), Mn (II) and Zn (II) metal ions in equemolar ratios. The ligand, H2L was synthesized by reaction of 1, 4- bis (2- formylphenyl) piperazine and ethanol amine and characterized with IR and 1H,13C NMR spectroscopy. All co...
متن کاملAssessment of DFT Functionals in Predicting Bond Length and Atomization Energy of Catalytically Important Metal Dimers
In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some catalytically important metal dimers have been reported. The calculations were carried out on Al2, Ti2, V2, Cr2, Mn2, Fe2, Co2, Ni2, Cu2, and Zn2 using DFT functionals such as GGA, meta GGA, hybrid meta GGA along with recently developed Minnesota functionals. The bond len...
متن کامل