The Magnetic Transition of Tcn (n = 1, 2) Induced by the Reaction with Cl and BO2

Journal of Cluster Science - Tập 28 - Trang 905-915 - 2016
Chunmei Tang1, Tao Zheng1, Xue Zhang1
1College of Science, Hohai University, Nanjing, China

Tóm tắt

The Becke’s three parameter hybrid change functional based on the density functional theory method is used to investigate the magnetic transition of Tcn (n = 1, 2) induced by the reaction with Cl and BO2. Simply, the two Tc atoms in the Tc2 dimer are FM coupled, but undergoes antiferromagnetic transition when ionized to the Tc 2 + state. Interestingly, both Cl and BO2, due to their highly electronegative character, can draw electrons from the Tc2 dimer, leaving them in cationic states, therefore, the antiferromagnetic transition can also be induced when Tcn (n = 1, 2) reacts with Cl or BO2. The two Tc atoms are antiferromagnetic coupled in the neutral Tc2Cl, Tc2BO2, (Tc2Cl)2, and anionic (Tc2Cl)2, however are ferromagnetic coupled in Tc2Cl− and Tc2BO2 −. The ability to induce a magnetic transition through a chemical reaction provides a way to synthesize new magnetic materials.

Tài liệu tham khảo

M. Zhang, L. M. He, L. X. Zhao, X. J. Feng, and Y. H. Luo (2009). Tuning magnetic moments by 3d transition-metal-doped Au6 clusters. J. Phys. Chem. C. 113, 6491–6496.

J. A. Alonso (2000). Electronic and atomic structure, and magnetism of transition-metal clusters. Chem. Rev. 100, 637–678.

R. Sekine, R. Kondo, T. Yamamoto, and J. Onoe (2003). Geometric and electronic structures of Tc and Mn clusters by density functional calculations. Radiochemistry. 453, 233–236.

P. F. Weck, E. Kim, K. R. Czerwinski, and D. Tománek (2010). Structural and magnetic properties of Tcn@C60 endohedral metalofullerenes: first-principles predictions. Phys. Rev. B. 81, 125448–125452.

V. S. Borisov, I. V. Maznichenko, D. Böttcher, S. Ostanin, A. Ernst, J. Henk, and I. Mertig (2012). Magnetic exchange interactions and antiferromagnetism of ATcO3(A = Ca, Sr, Ba) studied from first principles. Phys. Rev. B. 85, 134410–134417.

C. Priest, Q. Tang, and D. Jiang (2015). Structural evolution of Tcn (n = 4–20) clusters from first-principles global minimization. J. Phys. Chem. A. 119, 8892–8897.

Y. Sun, R. Fournier, and M. Zhang (2009). Structural and electronic properties of 13-atom 4d transition-metal clusters. Phys. Rev. A. 79, 043202–043210.

M. M. Wu, Q. Wang, Q. Sun, and P. Jena (2011). Reaction-induced magnetic transition in Mn2 dimers. J. Phy. Chem. A. 115, 549–555.

H. J. Zhai, L. M. Wang, S. D. Li, and L. S. Wang (2007). Vibrationally resolved photoelectron spectroscopy of BO−and BO2 −: a joint experimental and theoretical study. J. Phys. Chem. A. 111, 1030–1035.

G. L. Gutsev and A. I. Boldyrev (1981). DVM-Xα calculations on the ionization potentials of MX −k+1 complex anions and the electron affinities of MXk+1 “superhalogens”. Chem. Phys. 56, 277–283.

B. Delley (1990). DMOL is a density functional theory (DFT) program distributed by Accelrys Inc. J. Chem. Phys. 92, 508.

C. Lee, W. Yang, and R. G. Parr (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 37, 785–789.

A. D. Becke (1993). A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 98, 1372–1377.

A. D. Becke (1993). Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652.

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch (1994). Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98, 11623–11627.

E. Ruiz, P. Alemany, S. Alvarez, and J. Cano (1997). Toward the prediction of magnetic coupling in molecular systems: hydroxo- and alkoxo-bridged Cu(II) binuclear complexes. J. Am. Chem. Soc. 119, 1297–1303.

S. Sinnecker, F. Neese, L. Noodleman, and W. Lubitz (2004). Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. J. Am. Chem. Soc. 126, 2613–2622.

E. Ruiz, S. Alvarez, J. Cano, and V. Polo (2005). About the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error. J. Chem. Phys. 123, 164110.

W. Kohn and L. J. Sham (1965). Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138.

G. Yu, M. C. Nicklaus, and R. H. Xie (2005). Structure, stability, and NMR properties of lower fullerenes C38-C50 and Azafullerene C44N6. J. Phys. Chem. A. 109, 4617–4622.

S. Grimme (2006). Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787–1799.

Z. Slanina, L. Stobinski, P. Tomasik, H. Lin, and L. Adamowicze (2003). Quantum-chemical model evaluations of thermodynamics and kinetics of oxygen atom additions to narrow nanotubes. J. Nanosci. Nanotechnol. 3, 193–198.

Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe (2009). Theoretical study of hydrogen storage in Ca-coated fullerenes. J. Chem. Theory. Comput. 5, 374–379.

C. Paduani and P. Jena (2013). Role of Ti-based catalysts in the dehydrogenation mechanism of magnesium borohydride: a cluster approach. Int. J. Hydrogen. Energy. 38, 2357–2362.

E. Zahedi and M. Mozaffari (2014). DFT study of hydrogen storage on Li-and Na-doped C59B heterofullerene. Surf. Rev. Lett. 21, 1450047–1450054.

J. C. Guo, G. M. Ren, C. Q. Miao, W. J. Tian, Y. B. Wu, and X. Wang (2015). CBe5Hnn−4 (n = 2–5): hydrogen-stabilized CBe5 pentagons containing planar or quasi-planar pentacoordinate carbons. J. Phys. Chem. A. 119, 13101–13106.

L. Pauling (1976). Metal-metal bond lengths in complexes of transition metals. Proc. Nati. Acad. Sci. USA. 73, 4290–4293.

D. Sen, R. Thapa, and K. K. Chattopadhyay (2013). Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: a first principles study. Int. J. Hydrogen. Energy. 38, 3041–3049.

J. I. Aihara (1999). Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes. Theor. Chem. Acc. 102, 134–138.

C. M. Tang, Y. B. Yuan, K. M. Deng, Y. Z. Liu, X. Y. Li, J. L. Yang, and X. Wang (2006). Geometric and electronic properties of endohedral Si@C74. J. Chem. Phys.. doi:10.1063/1.2339022.

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Thông tin xuất bản

Journal of Cluster Science

Tập 28

905-915

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