DFT calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters Bn (n=3–8,10)
✍ Scribed by H. Reis; M. G. Papadopoulos; I. Boustani
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 303 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The static electric dipole polarizabilities and second-order hyperpolarizabilities of several bare boron clusters have been calculated with density functional theory. The average second-order hyperpolarizability γ av reaches a saturation limit of about 50,000 a.u. already with B 5 for a given type of structure. The average polarizability per atom shows overall a decrease with increasing cluster size, while the average second hyperpolarizability per atom first increases from B 3 to B 6 , and then starts to decrease. For the noncentrosymmetric clusters dipole moments and first-order hyperpolarizabilities are reported.