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Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters： Bn （n=13-20）

Chinese Journal of Chemical Physics 2009年第4期22卷 380-388,447页

作者： Murat Atis cem ozdogan Ziya B. GAuvenc 内夫谢希尔大学物理系 50300 内夫谢希尔 Cankaya大学计算机工程系 Balgat 06530安卡拉 Cankaya大学电子与通讯工程系 Balgat 06530安卡拉

Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical, ring, dome-like, shell, capsule, and so on, i.e., it can take almost any shape. Therefore, a deep understanding of the physical and chemical properties becomes important in boron cluster chemistry. Electronic and geometric structures, total and binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, chemical bondings and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of neutral Bn （n=13-20） clusters have been investigated by density functional theory （DFT）, B3LYP with 6-311＋＋G（d,p） basis set. Furthermore, the first and the second energy differences are used to obtain the most stable sizes. We have observed that almost all physical properties are size dependent, and double-ring tubular form of B20 has the highest binding energy per atom. The icosahedral structure with an inside atom is found as impossible as a stable structure for the size thirteen. This structure transforms to an open-cage form. The structural transition from two-dimensional to three-dimensional is found at the size of 20 and consistent with the literature. The calculated charges by the Mulliken analysis show that there is a symmetry pattern with respect to the x-z and y-z planes for the charge distributions. The unusual planar stability of the boron clusters may be explained by the delocalized π and σ bonding characteristic together with the existence of the multicentered bonding. The results have been compared to available studies in the literature.

关键词： Cluster Boron Density functional theory

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