Structures and electronic properties of SimN8-m(0<m<8) clusters: a density functional theory study
Zhang Cai-Rong(张材荣)a)†, Chen Yu-Hong(陈玉红)a), Wang Dao-Bin(王道斌)a), Wu You-Zhi(吴有智)b), and Chen Hong-Shan(陈宏善)c)
aDepartment of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China; bSchool of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China; cCollege of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China
Abstract The geometries, electronic structures and related properties of Si$_{m}$N$_{8 - m}(0<m<8)$ clusters are studied using density functional theory (DFT) with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form $\ldots$ Si--N--Si--N$\ldots$ alternative chains. The bond lengths of single Si--N bonds are very close to the corresponding values of the bulk and other Si--N clusters. The geometries for N-rich and Si$_{4}$N$_{4}$ clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of $m$, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.
Received: 21 October 2007
Revised: 20 March 2008
Accepted manuscript online:
(Spectroscopy and geometrical structure of clusters)
Fund: Project supported by
the National Natural Science Foundation of China (Grant Nos 10647006
and 10547007), the Natural Science Foundation of Gansu Province of
China (Grant No 3ZS042-B25-023), the Prominent Youth Foundation
(Grant No Q200704) of LUT and the Scientific Developmental
Foundation of LUT.
Cite this article:
Zhang Cai-Rong(张材荣), Chen Yu-Hong(陈玉红), Wang Dao-Bin(王道斌), Wu You-Zhi(吴有智), and Chen Hong-Shan(陈宏善) Structures and electronic properties of SimN8-m(0<m<8) clusters: a density functional theory study 2008 Chin. Phys. B 17 2938
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