Ab-initio study of free standing TiO2 clusters: Stability and magnetism
نویسندگان
چکیده
منابع مشابه
Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles
PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect o...
متن کاملMicrosolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
متن کاملMagnetism of close packed Fe 147 clusters
We present ab initio density functional theory calculations of the magnetic structure of perfectly cuboctahedral nanoparticles consisting of 147 iron atoms. The results are compared to geometrically relaxed cuboctahedral and icosahedral Fe147-clusters. It is found, that structural relaxation leads to a compression, which reduces especially the moments of the central atoms of the cluster, while ...
متن کاملFrom the bulk to monatomic wires: An ab initio study of magnetism in Co systems with various dimensionality
A systematic ab initio study within the framework of the local-spin-density approximation including spinorbit coupling and an orbital-polarization term is performed for the spin and orbital moments and for the x-ray magnetic circular dichroism ~XMCD! spectra in hcp Co, in a Pt supported and a free standing Co monolayer, and in a Pt supported and a free standing monatomic Co wire. When including...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کامل