| Structures and electronic properties of SimN8-m（0 〈 m 〈 8） clusters： a density functional theory study |
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| 引用本文： | 张材荣,陈玉红,王道斌,吴有智,陈宏善.Structures and electronic properties of SimN8-m（0 〈 m 〈 8） clusters： a density functional theory study[J].中国物理 B,2008,17(8):2938-2950. |
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| 作者姓名： | 张材荣 陈玉红 王道斌 吴有智 陈宏善 |
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| 作者单位： | Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;College of Physics and Electronic Engineering, Northwest
Normal University, Lanzhou 730070, China |
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| 基金项目： | 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. |
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| 摘 要： | The geometries, electronic structures and related properties of SimN8-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 ... Si N-Si-N... alternative chains. The bond lengths of single Si-N bonds are very close to the corresponding values of the bulk and other SiN clusters. The geometries for N-rich and Si4N4 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.
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| 关 键 词： | 密度泛函理论 簇 氮化硅 电子学 |
| 收稿时间： | 2007-10-21 |
Structures and electronic properties of SimN8-m(0<m<8) clusters: a density functional theory study |
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| Zhang Cai-Rong,Chen Yu-Hong,Wang Dao-Bin,Wu You-Zhi and Chen Hong-Shan.Structures and electronic properties of SimN8-m(0<m<8) clusters: a density functional theory study[J].Chinese Physics B,2008,17(8):2938-2950. |
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| Authors: | Zhang Cai-Rong Chen Yu-Hong Wang Dao-Bin Wu You-Zhi and Chen Hong-Shan |
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| Institution: | College of Physics and Electronic Engineering, Northwest
Normal University, Lanzhou 730070, China; Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China; School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China |
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| Abstract: | The geometries, electronic structures and related properties of
Sicluster, structure and
properties, density functional theory, silicon nitrideProject 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.3640B, 3640C, 7125WThe geometries, electronic structures and related properties of
Sicluster, structure and
properties, density functional theory, silicon nitrideProject 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.3640B, 3640C, 7125WThe geometries, electronic structures and related properties of
Sicluster, structure and
properties, density functional theory, silicon nitrideProject 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.3640B, 3640C, 7125WThe geometries, electronic structures and related properties of
Si$_{m}$N$_{8 - m}(0
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| Keywords: | cluster structure and
properties density functional theory silicon nitride |
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