Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters

Article

关键词: BARE BORON;    IONS;    STABILITY;    NITRIDE;    NANOTUBES;    DYNAMICS;    N=2-14;    WATER;    SIZE;    DFT;   

DOI  :  10.1103/PhysRevB.66.155423

来源: SCIE

【 摘 要 】

In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C-n (n=2-10) and (b) ladderlike planar boron chains B-n (n=4-14). The polarizabilities of these chains are calculated both at the Hartree-Fock and the correlated levels by applying accurate ab initio quantum-chemical methods. Methods such as restricted Hartree Fock, multiconfiguration self-consistent field, multireference configuration interaction, Moller-Plesset second-order perturbation theory, and coupled-cluster singles, doubles, and triples levels of theory were employed. Results obtained from ab initio wave-function-based methods are compared with the ones obtained from the density-functional theory. For the clusters studied, directionally averaged polarizability per atom for both the systems is seen to increase with the chain size.

【 授权许可】

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