A_nC<sub>2</sub>(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

曹彪炳; 段海明

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A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

研究精粹 | 更新时间：2026-01-21

- A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)
- A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)
- 新疆大学学报（自然科学版中英文） 2008年112卷第4期页码：395-402
- 作者机构：
  
  新疆大学物理科学与技术学院
- 作者简介：
- 基金信息：
  
  Supported by the National Natural Science Foundation of China(Grant No. 10347010)
- DOI：
  中图分类号： O469
- 纸质出版：2008
- 稿件说明：
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[1]曹彪炳,段海明.A_nC_2(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)[J].新疆大学学报(自然科学版),2008,No.112(04):395-402.

曹彪炳, 段海明. A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2008, 112(4): 395-402.
[1]曹彪炳,段海明.A_nC_2(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)[J].新疆大学学报(自然科学版),2008,No.112(04):395-402. DOI：

曹彪炳, 段海明. A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2008, 112(4): 395-402. DOI：

摘要

采用平面波基矢及超软赝势使用密度泛函理论方法详细地研究了AnC2(A=Fe

n=1-3)团簇的几何结构

结合能和磁性.对双原子分子团簇(A2及AC)所得结果与以往的实验和计算结果基本一致.除了Fe3C2和Co3C2的基态几何结构是三角双锥之外

其他混合团簇的基态几何结构都是平面构型.计算结果表明

加入碳原子会增加An团簇的稳定性

在AnC2团簇中

An(A=Fe

Ni)与C2的相互作用相比Cun和C2的相互作用要强.

Abstract

Geometrical structures

binding energies and magnetic moments of AnC2 (A=Fe

n=1-3) clusters were studied by using the density functional theory with the plane wave basis sets and ultrasoft pseudopotentials. Our results for the dimers (A2 and AC) are generally in good agreement with available experiment data and previous theoretical data. All the ground state geometrical structures of these metal-carbon clusters are found to be planar except Fe3C2 and Co3C2 which show trigonal bipyramid structures. Our results show that the doping of carbon atoms improves the stability of An clusters

and the interaction strength between C2 and An (A=Fe

Ni) in AnC2 clusters are much stronger than the interaction strength between C2 and Cun in CunC2 clusters.

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references

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DOI：

摘要

Abstract

关键词

Keywords

references

A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)