First-principles studies on electronic structures of superatomic compounds [Co6Se8(PMe3)6][C60] in several cubic structures
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چکیده
منابع مشابه
First principles studies on band structures and density of states of graphite surface oxides
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
متن کاملFirst principles studies on band structures and density of states of graphite surface oxides
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
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(ABSTRACT) Several novel silica structures have been generated using a simulated-annealing strategy with an ab-initio based covalent-bonding potential. First-principles total-energy pseu-dopotential methods have been used to examine several promising novel structures and to compare their structural parameters, cohesive energies and bulk moduli with those of low-quartz, low-cristobalite, silica-...
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The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters an...
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ژورنال
عنوان ژورنال: Results in Physics
سال: 2019
ISSN: 2211-3797
DOI: 10.1016/j.rinp.2019.102595