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

您当前的位置：

首页 >

文章列表页 >

A_nC₂(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

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)
- Journal of Xinjiang University (Natural Science Edition in Chinese and English) Vol. 112, Issue 4, Pages: 395-402(2008)
- 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：
- DOI：
  CLC： O469
- Published：2008
- 稿件说明：
移动端阅览
[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.

关键词

Keywords

references

Purdum H,Montano P A.Shenoy G K,Morrison T.Extended-x-ray-absorption-fine-structure study of small Fe molecules isolated in solid neon[J].Phys Rev B,1982,25: 4 412-4 417.

Wang L S,Li X,Zhang H F.Probing the electronic structure of iron clusters using photoelectron spectroscopy[J]. Chem Phys,2000,262: 53-63.

Gutsev G L,Bauschlicher C W.Interaction of carbon atoms with Fen,Fen-,and Fen+clusters (n= 1 - 6) [J].Chem Phys,2003,291: 27-40.

Noya E G,Longo R C,Gallego L J.Density-functional calculations of the structures,binding energies,and spin multiplicities of Fe-C clusters[J].J Chem Phys,2003,119: 11 130-11 134.

Parks E K,Weiller B H,Bechthold P S,et al.Chemical probes of metal cluster structure: reactions of iron clusters with hydrogen,ammonia,and water[J].J Chem Phys,1988,88: 1622-1632.

de Heer W A,Milani P,and Chatelain A.Spin relaxation in small free iron clusters[J].Phys Rev Lett,1990,65:488-491.

Wang L S,Cheng H S,Fan J W.Photoelectron spectroscopy of size-selected transition metal clusters: Fen-,n = 3 - 24 [J].J Chem Phys,1995,102: 9480-9493.

Xu X S,Yin S Y,Moro R,et al.Magnetic moments and adiabatic magnetization of free cobalt clusters[J].Phys Rev Lett,2005,95: 237 209-237 213.

Ballone P,Jones R O.Structure and spin in small iron clusters[J].Chem Phys Lett,1995,233: 632-638.

Ma Q M,Xie Z,Wang J,et al.Structures,binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT[J].Solid State Comm,2007,142: 114-119.

Sipr O,Kosuth M,Ebert H.Magnetic structure of free iron clusters compared to iron crystal surfaces[J].Phys Rev B,2004,70: 174 423-174 436.

Datta S,Kabir M,Ganguly S,et al.Structure,bonding,and magnetism of cobalt clusters from first-principles calculations[J].Phys Rev B,2007,76: 014 429-014 440.

Duan H M,Zheng Q Q.Symmetry and magnetic properties of transition metal clusters[J].Phys Lett A,2001, 280: 333-339.

Gutsev G L,Bauschlicher C W.Electron affinities,ionization energies and fragmentation energies of Fenclusters (n = 2 - 6): a density functional theory study[J].J Phys Chem A,2003,107: 7013-7023.

Hendrickx M F A,Clima S.Anab initio study of the equilibrium structure and bonding of FeC2and FeC3clusters and their anions[J].Chem Phys Lett,2004,388: 290-296.

Rey C,Alemany M M G,Dieguez O,et al.Ab initio density-functional calculations of the geometries,electronic structures,and magnetic moments of Ni-C clusters[J].Phys Rev B,2000,62: 12 640-12 643.

Longo R C,Gallego L J.Density functional calculations of the structures and binding energies of Ni2Cnclusters( n = 7 - 11 )[J].J Chem Phys,2003,118: 10 349-10 350.

Yuan Y B,Deng K M,Liu Y Z,et al.Assignment of photoelectron spectra of MC2(M=V,Cr,Fe and Co)[J]. Chin Phys Lett,2006,23: 1761-1764.

Szwacki N G,Sadrzadeh A,Yakobson B I.B80fullerene: an abinitioprediction of geometry,stability and electronic structure[J].Phys Rev Lett,2007,98: 166 804-166 808.

Nash B K,Rao B K,Jena P.Equilibrium structure and bonding of small iron-carbon clusters[J].J Chem Phys, 1996,105: 11 020-11 023.

Loh S K,Lian L,Hale D A,et al.Collision-induced dissociation of Fe2+[J].J Phys Chem,1988,92: 4009-4012.

Gutsev G L,Bauschlicher C W.Chemical bonding,electron affinity and ionization energies of the homonuclear 3d metal dimers[J].J Phys Chem A,2003,107: 4755-4767.

Pinegar J C,Langenberg J D,Arrington C A,et al.Ni2revisited: reassignment of the ground electronic state[J].J Chem Phys,1995,102: 666-674.

Kant A,Strauss B.Dissociation energies of diatomic molecules of the transition elements II titanium,chromium, manganese and cobalt[J].J Chem Phys,1964,41: 3806-3808.

Shen L,Alemany M M G,Chelikowsky J R.Real space pseudopotential calculations for copper clusters[J].J Chem Phys,2006,125: 034 311-034 318.

Morse M D,Hansen G P,Langridge-Smith P R R,et al.Spectroscopic studies of the jet-cooled nickel dimer[J].J Chem Phys,1984,80: 5400-5405.

Brugh D J,Morse M D.Optical spectroscopy of jet-cooled FeC between 12 000 and 18 100 cm-1[J].J Chem Phys, 1997,107: 9772-9782.

Brugh D J,Morse M D.Resonant two-photon ionization spectroscopy of NiC[J].J Chem Phys,2002,117: 10 703- 10 714.

Tzeli D,Mavridis A.Theoretical investigation of the ground and low-lying excited states of nickel carbide,NiC[J]. J Chem Phys,2007,126: 194 304-194 316.

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

GaAs掺Mn材料的局域电子结构和磁性

Fe_nCo和Fe_nNi(n≤5)小团簇的密度泛函理论研究(英文)

分子动力学结合不同势研究Ir团簇熔化性质

硫掺杂铁基单原子催化剂结构与催化活性的密度泛函理论研究

团簇Co_3NiB₂的反应活性研究

Related Author

张军

段海明

蔺何

段海明

黄春林

邱宇

蔺何

蔡璇璇

Related Institution

新疆大学物理系,新疆大学物理系,新疆大学物理系新疆乌鲁木齐830046,新疆乌鲁木齐830046

新疆大学化学学院省部共建碳基能源资源化学与利用国家重点实验室

辽宁科技大学化学工程学院

新疆理化技术研究所

西南科技大学环境与资源学院

⁰

A_nC2(A=Fe,Co,Ni,Cu)团簇的密度泛函研究(英文)

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)