Structures and stabilities of (OsnN)0,±(n=7-11) clusters

被引：0

作者：

Guo, W. L. ^{[1
]}

Zhang, L. L. ^{[1
]}

Luo, M. ^{[1
]}

Zhang, X. R. ^{[2
]}

机构：

[1] Jiangsu Univ Sci & Technol, Sch Environm & Chem Engn, Zhenjiang 212003, Jiangsu, Peoples R China

[2] Jiangsu Univ Sci & Technol, Sch Math & Phys, Zhenjiang 212003, Jiangsu, Peoples R China

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2015年 / 29卷 / 23期

基金：

中国国家自然科学基金;

关键词：

(OsnN)(0; clusters; structures; stability; DFT; TRANSITION-METAL NITRIDES; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; GROWTH; IR; OS;

D O I：

10.1142/S0217979215501635

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Structures and stabilities of (OsnN)(0,+/-) clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of (OsnN)(0,+/-) are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, (OsnN)(0,+/-) clusters (n = 7-9) represent "magic number" effect, and 8 is the magic number. Additionally, the ground-state structures of (Os8N)(0,+/-) clusters have the best stability, while that of Os7N cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of (OsnN)(0,+/-) (n = 7-11) clusters.

引用

页数：13

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