W_n(n=3—27)原子团簇结构的第一性原理计算

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	W_n(n=3—27)原子团簇结构的第一性原理计算
	林秋宝 ; 李仁全 ; 文玉华 ; 朱梓忠
刊名	http://epub.edu.cnki.net/grid2008/brief/detailj.aspx?filename=wlxb200801032&dbcode=CJFQ&dbname=CJFQ2008
	2012-06-05 ; 2012-06-05
关键词	W团簇结构性质稳定性从头计算 W clusters structural properties stability ab initio calculations O562
其他题名	First-principles calculations on the structures of W_n (n=3—27) clusters
中文摘要	使用密度泛函理论下的第一性原理方法,对Wn原子团簇(n=3—27)的结构特性进行了理论计算.得到了Wn团簇(n=3—7)的最低能量结构和(n=8—27)的局域能量极小的典型结构.使用凝胶模型,提出的电子组态1s21p61d102s21f142p63s23p62d104s22f143d101g181h223f14可以很好地解释幻数团簇的电子数和结构稳定性.进行了团簇的结合能、能量一阶和二阶差分随原子数n变化的分析,同时也给出团簇的HOMO-LUMO能隙.结果显示W团簇随着原子数的增加很快便出现金属性,暗示了团簇中原子的成键特点随团簇原子数的变化.; The structural properties of W_n clusters (n = 3—27) has been studied by employing the first-principles calculations based on the density functional theory. The most stable structures of clusters (n = 3—7) with global energy minimum and optimized structures of clusters (n = 8—27) with local energy minimum are determined. Based on the jellium model, the electronic configuration 1s21p61d 10 2s21f 14 2p63s23p62d 10 4s22f 14 3d 10 1g 18 1h 22 3f 14 is proposed which can explain well the electronic magic numbers and the relative stabilities of W clusters. The binding energy, the first and second differences of binding energies and the HOMO-LUMO gaps versus the number of atoms in the cluster are also analyzed, showing that W clusters become metallic very quickly with the increase of cluster size. This may also imply a quick change of bonding characters in the W clusters.; 【作者单位】集美大学理学院；厦门大学物理系；厦门大学物理系厦门361021厦门大学物理系厦门361005；厦门361021厦门大学物理系厦门361005；厦门361005；【作者英文名】Lin Qiu-Bao 1)2) Li Ren-Quan 1)2) Wen Yu-Hua 2) Zhu Zi-Zhong 2) 1) (School of Science, Jimei University, Xiamen 361021, China)2) (Department of Physics, Xiamen University, Xiamen 361005, China)
语种	中文
内容类型	期刊论文
源URL	[http://ir.calis.edu.cn/hdl/235041/15870]
专题	集美大学
推荐引用方式 GB/T 7714	林秋宝,李仁全,文玉华,等. W_n(n=3—27)原子团簇结构的第一性原理计算[J]. http://epub.edu.cnki.net/grid2008/brief/detailj.aspx?filename=wlxb200801032&dbcode=CJFQ&dbname=CJFQ2008,2012, 2012.
APA	林秋宝,李仁全,文玉华,&朱梓忠.(2012).W_n(n=3—27)原子团簇结构的第一性原理计算.http://epub.edu.cnki.net/grid2008/brief/detailj.aspx?filename=wlxb200801032&dbcode=CJFQ&dbname=CJFQ2008.
MLA	林秋宝,et al."W_n(n=3—27)原子团簇结构的第一性原理计算".http://epub.edu.cnki.net/grid2008/brief/detailj.aspx?filename=wlxb200801032&dbcode=CJFQ&dbname=CJFQ2008 (2012).