Citation: Cheng-Gang LI, Ying-Qi CUI, Hao TIAN, Jie ZHANG, Qin-Qin SHAO, Zi-Gang SHEN, Bao-Zeng REN. Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(8): 1523-1532. doi: 10.11862/CJIC.2022.150 shu

Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters

Cheng-Gang LI ^{1, 2} ,
Ying-Qi CUI ^1,, ,
Hao TIAN ¹ ,
Jie ZHANG ¹ ,
Qin-Qin SHAO ¹ ,
Zi-Gang SHEN ¹ ,
Bao-Zeng REN ²

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

Corresponding author: Ying-Qi CUI, yqcui2007@163.com
Received Date: 8 February 2022
Revised Date: 9 May 2022

Figures(9)

The geometric structures, electronic, and thermodynamic properties of vanadium doped boron clusters, VB_2n^- (n=8 -12), were investigated systemically by using CALYPSO searching method and density functional theory. It is found that vanadium atom doping significantly modifies the structures of the boron clusters and strong the chem- ical activity of systems. A drum-shaped structure is the global minimum for VB₁₆^- cluster with C_2v point symmetry. Tubular-shaped VB₁₈^- and VB₂₀^- with C_2v and C_s symmetry exhibit a metal-centred tubular with a B ₂ unit over the B₁₆ and B ₁₈ drum, respectively. For VB₂₂^- and VB₂₄^- clusters, vanadium atom tends to encapsulate into boron cages. Based on the lowest energy structures, the charge transfer and polarizability were explored, the photoelectron spec- tra, infrared spectra, and Raman spectra were simulated, the fluxional bonds and aromatic properties were analyzed. At last, the thermodynamic properties were investigated, the thermodynamics parameters were discussed for the lowest energy structures of VB_2n^- (n=8-12) clusters.
- CALYPSO,
- VB_2n^- clusters,
- geometric structures,
- properties
1. [1]
  LI L, WANG J W, HUO Y J, SUN C F, ZHANG H Y, ZAHGN C F. Preparation of Polyvinylpyrrolidone-Protected Fluorescent Copper Nanoclusters for Rapid and Accurate Detection of Ethanol[J]. Chinese J. Inorg. Chem., 2021,37(12):2113-2124. doi: 10.11862/CJIC.2021.258
2. [2]
  ZHNEG M, ZHANG H X, YUAN F L, PAN Q J. Relativistic DFT Calculations of Interaction between Rutile TiO₂ Nanoparticle Clusters and Uranyl Species[J]. Chinese J. Inorg. Chem., 2018,34(5):874-882.
3. [3]
  CHANG G R, LU X Y, PEI C, CHEN L, LI Z. Application of Mesoporous Titanium Composite Nanoclusters in Photothermal/Photodynamics Therapy[J]. Chinese J. Inorg. Chem., 2016,32(7):1141-1148.
4. [4]
  Alexandorova A N, Zhai H J, Wang L S, Boldyrev A I. Molecular Wheel B₈^2- as a New Inorganic Ligand[J]. Photoelectron Spectroscopy and Ab Initio Characterization of LiB₈^-. Inorg. Chem., 2004,43:3552-3554.
5. [5]
  Piazza Z A, Li W L, Romanescu C, Sergeeva A P, Wang L S, Boldyrev A I. A Photoelectron Spectroscopy and Ab Initio Study of B₂₁^-: Negatively Charged Boron Clusters Continue to be Planar at 21[J]. J. Chem. Phys., 2012,136104310. doi: 10.1063/1.3692967
6. [6]
  Piazza Z A, Hu H S, Li W L, Zhao Y F, Li J, Wang L S. Planar Hexagonal B 36 as a Potential Basis for Extended Single-Atom Layer Boron Sheets[J]. Nat. Commun., 2014,53113. doi: 10.1038/ncomms4113
7. [7]
  Zhai H J, Wang L S, Alexandrova A N, Boldyrev A I, Zakrzewski V G. Photoelectron Spectroscopy and Ab Initio Study of B₃^- and B₄^- Anions and Their Neutrals[J]. J. Phys. Chem. A, 2003,107:9319-9328.
8. [8]
  Piazza Z A, Popov I A, Li W L, Pal R, Zeng X C, Boldyrev A I, Wang L S. A Photoelectron Spectroscopy and Ab Initio Study of the Structures and Chemical Bonding of the B₂₅ Cluster[J]. J. Chem. Phys., 2014,141034303. doi: 10.1063/1.4879551
9. [9]
  Chen Q, Zhang S Y, Bai H, Tian W J, Gao T, Li H R, Miao C Q, Mu Y W, Lu H G, Zhai H J, Li S D. Cage-like B₄₁⁺ and B₄₂²⁺: New Chiral Members of the Borospherene Family[J]. Angew. Chem. Int. Ed., 2015,54:8160-8164. doi: 10.1002/anie.201501588
10. [10]
  Alexandorova A N, Boldyrev A I, Zhai H J, Wang L S. Photoelectron Spectroscopy and Ab Initio Study of the Doubly Antiaromatic B₆^2- Dianion in the LiB₆^- Cluster[J]. J. Chem. Phys., 2005,122054313. doi: 10.1063/1.1839575
11. [11]
  Alexandorova A N, Boldyrev A I, Zhai H J, Wang L S, Steiner E, Fowler P W. Structures and Bonding in B₆^- and B₆: Planarity and Antiaromaticity[J]. J. Phys. Chem. A, 2003,107:1359-1369. doi: 10.1021/jp0268866
12. [12]
  Li W L, Romanescu C, Galeev T R, Piazza Z A, Boldyrev A I, Wang L S. Transition-Metal-Centered Nine-Membered Boron Rings: MB₉ and MB₉^-(M=Rh, Ir)[J]. J. Am. Chem. Soc., 2012,134:165-168. doi: 10.1021/ja209808k
13. [13]
  Romanescu C, Galeev T R, Li W L, Boldyrev A I, Wang L S. Aromatic Metal-Centered Monocyclic Boron Rings: Co©B₈^- and Ru©B₉^-[J]. Angew. Chem. Int. Ed., 2011,123:9506-9509. doi: 10.1002/ange.201104166
14. [14]
  Galeev T R, Romanescu C, Li W L, Wang L S, Boldyrev A I. Observation of the Highest Coordination Number in Planar Species: Decacoordinated TaB₁₀^- and NbB₁₀^- Anions[J]. Angew. Chem. Int. Ed., 2012,51:2143-2147.
15. [15]
  Popov I A, Li W L, Piazza Z A, Boldyrev A I, Wang L S. Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB₁₂^- and RhB₁₂^-[J]. J. Phys. Chem. A, 2014,118:8098-8105. doi: 10.1021/jp411867q
16. [16]
  Galeev T R, Romanescu C, Li W L, Wang L S, Boldyrev A I. Valence Isoelectronic Substitution in the B₈^- and B₉^- Molecular Wheels by an Al Dopant Atom: Umbrella-like Structures of AlB₇^- and AlB₈^-[J]. J. Chem. Phys., 2011,135104301. doi: 10.1063/1.3625959
17. [17]
  Popov I A, Jian T, Lopez G V, Boldyrev A I, Wang L S. Cobalt-Centred Boron Molecular Drums with the Highest Coordination Number in the CoB₁₆^- Cluster[J]. Nat. Commun., 2015,68654. doi: 10.1038/ncomms9654
18. [18]
  Pham H T, Nguyen M T. Formation of the MB₁₈ Teetotum Boron Clusters with 4d and 5d Transition Metals, M=Rh, Pd, Ir, Pt[J]. J. Phys. Chem. A, 2019,123(38):8170-8178. doi: 10.1021/acs.jpca.9b04078
19. [19]
  Ariyarathna I R. Ground and Electronically Excited States of Main-Group-Metal-Doped B₂₀ Double Ring[J]. J. Phys. Chem., 2022,126(4):506-512. doi: 10.1021/acs.jpca.1c08631
20. [20]
  Celaya C A, Buendia F, Miralrio A, Borhon L O P, Beltran M, Nguyen M T, Sansores L E. Structures, Stabilities and Aromatic Properties of Endohedrally Transition Metal Doped Boron Clusters MB₂₂, M=Sc and Ti: A Theoretical Study[J]. Phys. Chem. Phys. Chem., 2020,22:8077-8087. doi: 10.1039/D0CP00307G
21. [21]
  Dong X, Jalife S, Espinal A V, Barroso J, Orozco M, Ravell E, Cabellos J L, Liang W Y, Cui Z H, Merino G. Li₂B₂₄: The Simplest Combination for a Three-Ring Boron Tube[J]. Nanoscale, 2019,11:2143-2147. doi: 10.1039/C8NR09173K
22. [22]
  Li W L. Romanescu C, Piazza Z A, Wang L S[J]. Geometrical Requirements for Transition-Metal-Centered Aromatic Boron Wheels: The Case of VB₁₀^-. Phys. Chem. Phys. Chem., 2012,14:13663-13669.
23. [23]
  Chen Q, Zhao Y X, Jiang L X, Li H F, Chen J J, Zhang T, Liu Q Y, He S G. Thermal Activation of Methane by Vanadium Boride Cluster Cations VB_n⁺ (n=3-6)[J]. Phys. Chem. Phys. Chem., 2018,20:4641-4645. doi: 10.1039/C8CP00071A
24. [24]
  Pham H T, Phan P M H, Nguyen M T. Impressive Capacity of the B₇^- and V₂B₇ Clusters for CO₂ Capture[J]. Chem. Phys. Lett., 2019,728:186-194. doi: 10.1016/j.cplett.2019.04.087
25. [25]
  Tran V T, Tran Q T. Geometric and Electronic Structures of VB₄^0/+/- Clusters and Reactivity of the Cationic Cluster with Methane from Quantum Chemical Calculations[J]. J. Phys. Chem. A, 2019,123(42):9223-9233. doi: 10.1021/acs.jpca.9b08536
26. [26]
  Li C G, Shen Z G, Zhang J, Cui Y Q, Li J J, Xue H Y, Li H F, Ren B Z, Hu Y F. Analysis of the Structures, Stabilities and Electronic Properties of MB₁₆^-(M=V, Cr, Mn, Fe, Co, Ni) Clusters and Assemblies[J]. New. J. Chem., 2020,44:5109-5119. doi: 10.1039/C9NJ06335H
27. [27]
  LI W J, LI G L, MA Y, ZHOU L G, WANG Y X, LIU S S, LI C G, CUI Y Q, REN B Z, HU Y F. Geometric Structures, Electronic and Spectral Properties of V_nB_8(n+1)^-1 (n=1-3) Clusters[J]. Journal of Atomic and Molecular Physics, 2021,38(4)042006.
28. [28]
  Li C G, Li H J, Cui Y Q, Tian H, Shao Q Q, Zhang J, Zhao G, Ren B Z, Hu Y F. A Density Functional Investigation on the Structures, Electronic, Spectral and Fluxional Properties of VB₂₀^- Cluster[J]. J. Mol. Liq., 2021,339116764. doi: 10.1016/j.molliq.2021.116764
29. [29]
  Wang Y C, Lv J, Zhu L, Ma Y M. Crystal Structure Prediction via Particle Swarm Optimization[J]. Phys. Rev. B, 2010,82094116. doi: 10.1103/PhysRevB.82.094116
30. [30]
  Wang Y C, Lv J, Zhu L, Ma Y M. CALYPSO: A Method for Crystal Structure Prediction[J]. Comput. Phys. Commun., 2012,183:2063-2070. doi: 10.1016/j.cpc.2012.05.008
31. [31]
  Lv J, Wang Y C, Zhu L, Ma Y M. Particle Swarm Structure Prediction on Clusters[J]. J. Chem. Phys., 2012,13784104. doi: 10.1063/1.4746757
32. [32]
  Perdew J P, Burke K, Ernzerhof M. Generalize Gradient Approximation Made Simple[J]. Phys. Rev. Lett., 1996,77:3865-3868. doi: 10.1103/PhysRevLett.77.3865
33. [33]
  Adamo C, Barone V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model[J]. J. Chem. Phys., 1999,110:6158-6170. doi: 10.1063/1.478522
34. [34]
  Tao J, Perdew J P, Staroverov V N, Scuseria G E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids[J]. Phys. Rev. Lett., 2003,91:146401-146405. doi: 10.1103/PhysRevLett.91.146401
35. [35]
  LI C G, ZHANG J, SHEN Z G, CUI Y Q, REN B Z, YUAN Y Q, HU Y F. Investigation of Structure, Electronic and Spectral Properties of NiB₂₀^- Cluster[J]. Acta Optica Sinica, 2020,40(20):144-149.
36. [36]
  Li C G, Cui Y Q, Tian H, Shao Q Q, Zhang J, Ren B Z, Yuan Y Q. Systematic Investigation of Geometric Structures and Electronic Properties of Lithium Doped Magnesium Clusters[J]. Comput. Mater. Sci., 2021,200110800. doi: 10.1016/j.commatsci.2021.110800
37. [37]
  Li C G, Cui Y Q, Li J X, Guo J S, Cheng L, Ren B Z, Yuan Y Q. Probing the Structural, Electronic and Spectral Properties of a NbB₂₀^- Cluster[J]. Mol. Phys., 2021,119(10)1910744. doi: 10.1080/00268976.2021.1910744
38. [38]
  Lu C, Miao M S, Ma Y M. Structural Evolution of Carbon Dioxide Under High Pressure[J]. J. Am. Chem. Soc., 2013,135:14167-14171. doi: 10.1021/ja404854x
39. [39]
  Zhao Y R, Xu Y Q, Chen P, Yuan Y Q, Qian Y, Li Q. Structural and Electronic Properties of Medium-Sized Beryllium Doped Magnesium BeMg_n Clusters and Their Anions[J]. Results. Phys., 2021,26104341. doi: 10.1016/j.rinp.2021.104341
40. [40]
  Zhao Y. R, Bai T T, Jia L N, Xin W, Hu Y H, Zheng X S[J]. Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters. J. Phys. Chem. C, 2019,123:28561-28568.
41. [41]
  Jin S Y, Chen B L, Kuang X Y, Lu C, Sun W G, Xia X X, Gutsev G L. Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBn and Their Anions[J]. J. Phys. Chem. C, 2019,123:6276-6283. doi: 10.1021/acs.jpcc.9b00291
42. [42]
  Peng J F, Jin W Y, Kuang X Y, Lu C. Two-Dimensional Fe₈N Nanosheets: Ferromagnets and Nitrogen Diffusion[J]. J. Phys. Chem. Lett., 2021,12(35):8453-8459. doi: 10.1021/acs.jpclett.1c02242
43. [43]
  Chen B L, Sun W G, Kuang X Y, Lu C, Xia X X, Shi H X, Maroulis G. Structural Stability and Evolution of Medium-Sized Tantalum -Doped Boron Clusters: A Half-Sandwich-Structured TaB₁₂^- Cluster[J]. Inorg. Chem., 2018,57:343-350. doi: 10.1021/acs.inorgchem.7b02585
44. [44]
  Li Q Y, Xi S G, Hu Y F, Yuan Y Q, Zhao Y R, Li M C, Yuan J J, Yang Y J. Probing the Structural and Electronic Properties of Neutral and Anionic Strontium-Doped Magnesium Clusters[J]. Comput. Mater. Sci., 2021,197110605. doi: 10.1016/j.commatsci.2021.110605
45. [45]
  Lu C, Gong W G, Li Q, Chen C F. Elucidating Stress-Strain of ZrB₁₂ from First-Principles Studies[J]. J. Phys. Chem. Lett., 2020,11:9165-9170. doi: 10.1021/acs.jpclett.0c02656
46. [46]
  Shen X Y, Die D, Yang J P, Guo J J. The Ground State Structures and Spectra of Ag₂₀ Clusters and the Adsorption to Carbon Monoxide[J]. Mater. Chem. Phys., 2021,273125134. doi: 10.1016/j.matchemphys.2021.125134
47. [47]
  Tan L P, Die D, Zheng B X. Growth Mechanism, Electronic Properties and Spectra of Aluminum Clusters[J]. Spectrochim. Acta Part A, 2022,267120545. doi: 10.1016/j.saa.2021.120545
48. [48]
  Staroverov V N, Scuseria G E, Tao J, Perdew J P. Comparative Assessment of a New Nonempirical Density Functional: Molecules and Hydrogen-Bonded Complexes[J]. J. Chem. Phys., 2003,11912129. doi: 10.1063/1.1626543
49. [49]
  Yuan Y, Cheng L J. Ferrocene Analogues of Sandwich B₁₂CrB₁₂: A Theory Study[J]. J. Chem. Phys., 2013,138024301. doi: 10.1063/1.4773281
50. [50]
  Nguyen M T, Hung T P, Duong L V, Pham-Ho M P, Nguyen M T. Fullerene-like Boron Clusters Stability by an Endohedrally Doped Iron Atom: B_nFe with n=14, 16, 18 and 20[J]. Phys. Chem. Chem. Phys., 2015,17:3000-3003. doi: 10.1039/C4CP04279D
51. [51]
  Pham H T, Nguyen M T. Effects of Bimetallic Doping on Small Cyclic and Tubular Boron Clusters: B₇M₂ and B₁₄M₂ Structures with M=Fe, Co[J]. Phys. Chem. Chem. Phys., 2015,17:17335-17345. doi: 10.1039/C5CP01650A
52. [52]
  Wang L S. Photoelectron Spectroscopy of Size-Selected Boron Clusters: From Planar Structures to Borophenes and Borospherenes[J]. Int. Rev. Phys. Chem., 2016,35:69-142. doi: 10.1080/0144235X.2016.1147816
53. [53]
  Zhou G D, Duan L Y. Structural Chemistry Basis, Beijing: Peking University Press, 2002: 1-10
54. [54]
  Lu T, Chen F W. Multiwfn: A Multifunctional Wavefunction Analyzer[J]. J. Comput. Chem., 2012,33:580-592. doi: 10.1002/jcc.22885
55. [55]
  Yan M, Li H R, Zhao X Y, Lu X Q, Mu Y W, Lu H G, Li S D. Fluxional Bonds in Planar B₁₉^-, Tubular TaB₂₀^-, and Cage-like B₃₉^-[J]. J. Comput. Chem., 2019,40:966-970. doi: 10.1002/jcc.25728
56. [56]
  Yan M, Li H R, Tian X X, Mu Y W, Lu H G, Li S D. Fluxional Bonds in Quasi-Planar B₁₈^2- and Half-Sandwich MB₁₈^- (M=K, Rb, Cs)[J]. J. Comput. Chem., 2019,40:1227-1232. doi: 10.1002/jcc.25782
57. [57]
  Zhao X Y, Luo X M, Tian X X, Lu H G, Li S D. NiB₁₀, NiB₁₁^-, NiB₁₂ and NiB₁₃⁺ : Half-Sandwich Complexes with the Universal Coordination Bonding Pattern of σ Plus π Double Delocalization[J]. J. Cluster. Sci., 2019,30:115-121. doi: 10.1007/s10876-018-1457-4
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Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB2n- (n=8-12) Clusters

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Theoretical Study on Geometric Structures, Electronic, and Thermodynamics Properties of VB_2n^- (n=8-12) Clusters