Density-functional calculations of electronic and structural properties of small fullerene tubules
β Scribed by Michael Springborg; Sashi Satpathy
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 668 KB
- Volume
- 225
- Category
- Article
- ISSN
- 0009-2614
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The structural and electronic properties of neutral cube-like MgO clusters comprising of 8, 18, 32, 48 and 64 atoms have been studied using density functional theory. Geometry optimization of all these stoichiometric clusters was done with C2v symmetry. The binding energy and the nearest-neighbor se
The structural, electronic, bonding, and elastic properties of the low-temperature orthorhombic phase of NH 3 BH 3 are studied by means of first-principles total energy calculations based on the pseudopotential method. The calculated structural parameters of NH 3 BH 3 are found to be in good agreeme