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Title:: Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters

Author(s):: Li Chenggang¹; 2; Cui Yingqi¹; Tian Hao¹; Shao Qinqin¹; Zhang Jie¹; Shen Zigang³; Ren Baozeng²; (1.College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)
(2.School of Chemical Engineering and Energy,Zhengzhou University,Zhengzhou 450001,China)
(3.Academic Affairs office,Zhengzhou Normal University,Zhengzhou 450044,China)

Keywords:: density functional theory; CALYPSO; geometric structures; electronic properties; thermodynamic properties

PACS:: G641.12

DOI:: 10.3969/j.issn.1001-4616.2022.04.006

Abstract:: Based on the CALYPSO searching method and density functional theory,the geometric structures,electronic and thermodynamic properties are investigated systemically at the PBE0/6-311+G(d)level for MB^-₁₈(M=V,Cr,Mn,Fe)clusters. Structural searching found that a metal-centred tubular with a B₂ unit over the B₁₈ drum is the global minimum for MB^-₁₈(M=V,Cr,Mn)clusters with C_2v,C_s and C_s point symmetry. However,FeB^-₁₈ with C₂ symmetry exhibits a drum-shaped structure. Based on the lowest energy structures,the electronic properties are analyzed by calculating the charge transfer,magnetic moments and bond order. In addition,the photoelectron spectra,infrared spectra and Raman spectra are predicted and could be used to identify the structures of these isomers from experiments. At last,thermodynamic properties are studied,the temperature dependence of C_v and S are discussed for the lowest energy structures of MB^-₁₈(M=V,Cr,Mn,Fe)clusters.

References:

[1]李成刚,张洁,申梓刚,等. NiB^-₂₀团簇的结构、电子和光谱特性研究[J]. 光学学报,2020,40(20):144-149.
[2]候欠欠,方志刚,秦渝,等. 探究团簇Fe₄P的催化活性[J]. 南京师大学报(自然科学版),2021,44(4):17-24.
[3]杨广丽,岳瑞英,赵健,等. 吸附在TiO₂(110)表面的Au_(n-1)Ag(n=1-5)团簇的第一性原理研究[J]. 南京师大学报(自然科学版),2016,39(2):38-43.
[4]王丽,岳瑞英,朱小蕾. 平面B_nCPt(n=1-5)团簇的结构,稳定性和成键性质的密度泛函理论研究[J]. 南京师大学报(自然科学版),2017,40(4):74-79.
[5]岳瑞英,杨广丽,朱小蕾. 平面B_nCP(n=1-5)团簇的结构,稳定性和成键性质的密度泛函理论研究[J]. 南京师大学报(自然科学版),2017,40(4):74-79.
[5]岳瑞英,杨广丽,朱小蕾. 平面B_nCP(6)团簇的结构和稳定性的理论研究[J]. 南京师大学报(自然科学版),2016,39(4):126-131.
[6]ZHAI H J,WANG L S,ALEXANDROVA A N,et al. Photoelectron spectroscopy and ab initio study of B^-₃ and B^-₄ anions and their neutrals[J]. Journal of physics chemistry A,2003,107:9319-9328.
[7]PIAZZA Z A,LI W L,ROMANESCU C,et al. A photoelectron spectroscopy and ab initio study of B^-₂₁:negatively charged boron clusters continue to be planar at 21[J]. The journal of chemical physics,2012,136:104310.
[8]CHEN Q,ZHANG SY,BAI H,et al. Cage-like B⁺₄₁ and B²⁺₄₂:new chiral members of the borospherene family[J]. Angewandte chemie international edition,2015,54:8160.
[9]ZHAI H J,ZHAO Y F,LI W L,et al. Observation of an all boron fullerene[J]. Nature communications,2014,6:727-731.
[10]ROMANECU C,GALEEV T R,LI W L,et al. Aromatic metal-centered monocyclic boron rings:CoB^-₈ and RuB^-₉[J]. Angewandte Chemie International Edition. 2011,123:9506.
[11]GALEEV T R,ROMANESCU C,LI W L,et al. Valence isoelectronic substitution in the B^-₈ and B^-₉ molecular wheels by an Al dopant atom:umbrella-like structures of AlB^-₇ and AlB^-₈[J]. The journal of chemical physics,2011,135:104301.
[12]POPOV I A,LI W L,PIAZZA Z A,et al. Complexes between planar boron clusters and transition metals:a photoelectron spectroscopy and ab initio study of CoB^-₁₂ and RhB^-₁₂[J]. Journal of physical chemistry A,2014,118:8098-8105.
[13]POPOV I A,JIAN T,LOPEZ G V,et al. Cobalt-centred boron molecular drums with the highest coordination number in the CoB^-₁₆ cluster[J]. Nature communications,2015,6:8654.
[14]LI C G,SHEN Z G,ZHENG J,et al. Analysis of the structures,stabilities and electronic properties of MB^-₁₆(M=V,Cr,Mn,Fe,Co,Ni)clusters and assemblies[J]. New journal of chemistry,2020,44:5109-5119.
[15]李成刚,赵永哲,崔颍琦,等. CoB^-₂₀团簇的几何结构、电子和光谱特性[J]. 云南大学学报(自然科学版),2021,43(3):523-537.
[16]LI C G,LI H J,CUI Y Q,et al. A density functional investigation on the structures,electronic,spectral and fluxional properties of VB^-₂₀ cluster[J]. Journal of molecular liquids,2021,339:116764.
[17]LI C G,CUIY Q,LI J X,et al. Probing the structural,electronic and spectral properties of a NbB^-₂₀ cluster[J]. Molecular physics,2021,119(10):1910744.
[18]SERGEEVA A P,AVERKIEV B B,ZHAI H J,et al. All-boron analogues of aromatic hydrocarbons:B^-₁₇ and B^-₁₈[J]. The journal of chemical physics,2011,134:224304.
[19]JIAN T,LI W L,CHEN X,et al. Competition between drum and quasi-planar structures in RhB^-₁₈:motifs for metallo-boronanotubes and metallo-borophenes[J]. Chemical science,2016,7:7020-7027.
[20]LI W L,JIAN T,CHEN X,et al. The planar CoB^-₁₈ cluster as a motif for metallo-borophenes[J]. Angewandte chemie,2016,128:7484-7489.
[21]WEI D H,REN M X,LU C,et al. A quasi-plane IrB^-₁₈ cluster with high stability[J]. Physical chemistry chemical physics,2020,22:5942-5948.
[22]WANG Y C,LV J,ZHU L,et al. Crystal structure prediction via particle-swarm optimization[J]. Physical review B,2010,82:094116.
[23]WANG Y C,LV J,ZHU L,et al. CALYPSO:a method for crystal structure prediction[J]. Computer physics communications,2012,183:2063-2070.
[24]WANG Y C,MIAO M S,LVJ,et al. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm[J]. Journal of chemical physics,2012,137:224108.
[25]BECKE A D. Density-functional thermochemistry. III. The role of exact exchange[J]. Journal of chemical physics,1993,98:5648-5652.
[26]KRISHNAN R,BINKLEY J S,SEEGER R,et al. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions[J]. Journal of chemical physics,1980,72(1):650-654.
[27]LU C,MIAO M S,MA Y M. Structural evolution of carbon dioxide under high pressure[J]. Journal of the American Chemical Society,2013,135:14167-14171.
[28]ZHAO Y R,XU Y Q,CHEN P,et al. Structural and electronic properties of medium-sized beryllium doped magnesium BeMg_n clusters and their anions[J]. Results in physics,2021,26:104341.
[29]TAN L P,DIE D,ZHENG B X. Growth mechanism,electronic properties and spectra of aluminum clusters[J]. Spectrochim acta part A:molecular and biomelecular spectroscopy,2022,267:120545.
[30]JIN S Y,CHENB L,KUYANG X Y,et al. Structural and electronic properties of medium-sized Aluminum-doped boron clusters AlB_n and their anions[J]. Journal of physics chemistry C,2019,123:6276-6283.
[31]PENG J F,JIN W Y,KUANG X Y,et al. Two-dimensional Fe₈N nanosheets:ferromagnets and nitrogen diffusion[J]. The journal of physical chemistry letters,2021,12:8453-8459.
[32]LU C,GONG W G,LI Q,et al. Elucidating stress-strain relations of ZrB₁₂ from first-principles studies[J]. Journal of physical chemistry letters,2020:9165-9170.
[33]FRISCH M J,TRUCKS G W,SCHLEGEL H B,et al. 2016 Gaussian 09(Revision Ed. 01)[R]. Wallingford,CT:Gaussian,Inc.,2016.
[34]周公度,段连运. 结构化学基础[D]. 北京:北京大学出版社,2002.
[35]LU T,CHEN L Y. Multiwfn:a multifunctional wavefunction analyzer[J]. Journal of computational chemistry,2012,33:580-592.

Study on Geometric Structures,Electronic and Thermodynamics Properties of Transition Metal Doped Boron Clusters(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

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