Abstract
Structures, stabilities and electronic properties of mixed silicon/vanadium clusters (V2Sin; n = 1–10) have been investigated systematically using the CALYPSO structural searching approach and density functional theory calculations. Results indicate two vanadium atoms tend to form V2 bond encapsulated gradually into silicon cages with the increasing number of silicon atoms. Analyses of stabilities reveal that V2Si6 has the highest stability and the doping of two vanadium atoms makes the stabilities of silicon clusters decrease. At last, charge transfer, Mayer bond order, electron localization function, IR and Raman spectrum are operative for characterizing and rationalizing the electronic properties of doped clusters.
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I. Rata, A.A. Shvartsburg, M. Horoi, T. Frauenheim, K.W.M. Siu, K.A. Jackson, Phys. Rev. Lett. 85, 546 (2000)
V. Kumar, Comput. Mater. Sci. 36, 1 (2006)
S. Neukermans, X. Wang, N. Veldeman, E. Janssens, R.E. Silverans, P. Lievens, Int. J. Mass Spectrom. 252, 145 (2006)
K. Koyasu, M. Akutsu, M. Mitsui, A. Nakajima, J. Am. Chem. Soc. 127, 4998 (2005)
P. Claes, E. Janssens, V.T. Ngan, P. Gruene, J.T. Lyon, D.J. Harding, A. Fielicke, M.T. Nguyen, P. Lievens, Phys. Rev. Lett. 107, 173401 (2011)
J. Wang, J. Zhao, L. Ma, G. Wang, R.B. King, Nanotechnology 18, 235705 (2007)
E. Janssens, P. Lievens, Adv. Nat. Sci.: Nanosci. Nanotechnol. 2, 023001 (2011)
W. Zheng, J.M. Nilles, D. Radisic, K.H. Bowen, J. Chem. Phys. 122, 071101 (2005)
P. Claes, V.T. Ngan, M. Haertelt, J.T. Lyon, A. Fielicke, M.T. Nguyen, P. Lievens, E. Janssens, J. Chem. Phys. 138, 194301 (2013)
K. Koyasu, J. Atobe, M. Akutsu, M. Mitsui, A. Nakajima, J. Phys. Chem. A 111, 42 (2007)
M. Ohara, K. Koyasu, A. Nakajima, K. Kaya, Chem. Phys. Lett. 371, 490 (2003)
L. Ma, J. Zhao, J. Wang, Q. Lu, L. Zhu, G. Wang, Chem. Phys. Lett. 411, 279 (2005)
J. Wang, Q.M. Ma, R.P. Xu, Y. Liu, Y.C. Li, Phys. Lett. A 373, 2869 (2009)
Y.J. Li, N.M. Tam, P. Claes, A.P. Woodham, J.T. Lyon, V.T. Ngan, M.T. Nguyen, P. Lievens, A. Fielicke, E. Janssens, J. Phys. Chem. A 118, 8198 (2014)
A.P. Yang, Z.Y. Ren, P. Guo, G.H. Wang, J. Mol. Struct.: THEOCHEM 856, 88 (2008)
S. Jaiswal, V.P. Babar, V. Kumar, Phys. Rev. B 88, 085412 (2013)
J.G. Han, R.N. Zhao, Y. Duan, J. Phys. Chem. A 111, 2148 (2007)
X.X. Ji, J. Li, C. Wang, S. Zhang, C. Lu, G.Q. Li, Mol. Phys. 113, 3567 (2015)
S. Zhang, Y. Zhang, X.Q. Yang, C. Lu, G.Q. Li, Z.W. Lu, J. Mater. Sci. 50, 6180 (2015)
W.X. Ji, C.L. Luo, Int. J. Quantum Chem. 112, 2525 (2012)
W.X. Ji, C. Luo, Model. Simul. Mater. Sci. Eng. 18, 025011 (2010)
R. Robles, S.N. Khanna, Phys. Rev. B 77, 235441 (2008)
R. Roblesa, S.N. Khanna, J. Chem. Phys. 130, 164313 (2009)
H.G. Xu, Z.G. Zhang, Y. Feng, J. Yuan, Y. Zhao, W. Zheng, Chem. Phys. Lett. 487, 204 (2010)
H.G. Xu, X.Y. Kong, X.J. Deng, Z.G. Zhang, W.J. Zheng, J. Chem. Phys. 140, 024308 (2014)
Y.C. Wang, J. Lv, L. Zhu, Y.M. Ma, Phys. Rev. B 82, 094116 (2010)
Y.C. Wang, J. Lv, L. Zhu, Y.M. Ma, Comput. Phys. Commun. 183, 2063 (2012)
Y.C. Wang, M.S. Miao, J. Lv, L. Zhu, K.T. Yin, H.Y. Liu, Y.M. Ma, J. Chem. Phys. 137, 224108 (2012)
J. Lv, Y.C. Wang, L. Zhu, Y.M. Ma, J. Chem. Phys. 137, 084104 (2012)
C. Yang, S.H. Jia, M.F. Ma, S. Zhang, C. Lu, G.Q. Li, Eur. Phys. J. D 69, 244 (2015)
C.G. Li, Z.G. Shen, J. Zhang, J.H. Gao, J.J. Li, T. Sun, R.J. Zhang, B.Z. Ren, Y.F. Hu, New J. Chem. 43, 6597 (2019)
W.T. Song, T. Sun, R.J. Zhang, J.J. Li, C.G. Li, Y.F. Hu, J. Mol. Sci. 6, 503 (2019)
C. Lu, M.S. Miao, Y.M. Ma, J. Am. Chem. Soc. 135, 14167 (2013)
T. Ye, M. Hui, Y. Zhang, A.H. Wang, Z. Wang, G.Q. Li, Eur. Phys. J. D 133, 225 (2018)
Y.R. Zhao, T.T. Bai, L.N. Jia, W. Xin, Y.F. Hu, X.S. Zheng, S.T. Hou, J. Phys. Chem. C 123, 28561 (2019)
A.D. Becke, J. Chem. Phys. 98, 5648 (1993)
R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, 650 (1980)
M.J. Frisch, et al., GAUSSIAN 09 Revision C.01 (Gaussian, Inc., Wallingford, CT, 2009)
T.T. Cao, X.J. Feng, L.X. Zhao, X. Liang, Y.M. Lei, Y.H. Luo, Eur. Phys. J. D 49, 343 (2008)
K. Adhikari, A.K. Ray, Eur. Phys. J. D 64, 353 (2011)
X. Wu, S.J. Lu, X.Q. Liang, X.M. Huang, Y. Qin, M.D. Chen, J.J. Zhao, H.G. Xu, R.B. King, W.J. Zheng, J. Chem. Phys. 146, 044306 (2017)
P.N. Samanta, K.K. Das, Eur. Phys. J. D 68, 201 (2014)
Y. Liu, G.L. Li, A.M. Gao, H.Y. Chen, D. Finlow, Q.S. Li, Eur. Phys. J. D 64, 27 (2011)
S. Zhang, C.Z. He, P.P. Zhou, C. Lu, G.Q. Li, Eur. Phys. J. D 68, 105 (2014)
M. Head-Gordon, J.A. Pople, M.J. Frisch, Chem. Phys. Lett. 153, 503 (1988)
M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166, 275 (1990)
M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166, 281 (1990)
G.E. Scuseria, H.F. Schaefer, J. Chem. Phys. 90, 3700 (1989)
E.M. Spain, J.M. Behm, M.D. Morse, J. Chem. Phys. 96, 2511 (1992)
K.P. Huber, G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)
A.M. James, P. Kowalczyk, E. Langlois, M.D. Campbell, A. Ogawa, B. Simard, J. Chem. Phys. 101, 4485 (1994)
C.B. Winstead, S.J. Paukstis, J.L. Gole, J. Mol. Spectrosc. 173, 311 (1995)
L.J. Guo, G.F. Zhao, Y.Z. Gu, X. Liu, Z. Zeng, Phys. Rev. B 77, 195417 (2008)
L. Ma, J.J. Zhao, J.G. Wang, B.L. Wang, Q.L. Lu, G.H. Wang, Phys. Rev. B 73, 125439 (2006)
P. Shao, X.Y. Kuang, L.P. Ding, M.M. Zhong, Z.H. Wang, Phys. B 407, 4379 (2012)
S. Zhang, G.G. Luo, H.Y. Li, C. Lu, G.Q. Li, Z.W. Lu, Mater. Chem. Phys. 160, 227 (2015)
J.H. Wu, C.X. Liu, P. Wang, S. Zhang, C.U. Yang, C. Lu, Z. Naturforsch, a 70, 805 (2015)
T. Lu, F.W. Chen, J. Comput. Chem. 33, 580 (2012)
G.D. Zhou, L.Y. Duan, Structural Chemistry Basis (Peking University Press, Beijing, 2002)
I. Mayer, J. Mol. Struct.: THEOCHEM 149, 81 (1987)
J.S. Murray, K. Sen, in Molecular Electrostatic Potentials: Concepts and Applications (Elsevier, 1996), Vol. 3
Y.Z. Chen, C.L. Sun, Z.W. Li, M. Zhou, Eur. Phys. J. D 68, 70 (2014)
V. Maurya, K.B. Josh, J. Phys. Chem. A 123, 1999 (2019)
R.A.E. Morales, S.L. Moreno, A.G. Calles, J.L.M. Lopez, Eur. Phys. J. D 67, 164 (2013)
I. Jana, S. Naskar, M. Das, D. Nandi, Eur. Phys. J. D 73, 233 (2019)
X. Li, X. Cao, Eur. Phys. J. D 64, 221 (2011)
X.Y. Li, D.W. Zhang, Eur. Phys. J. D 67, 163 (2013)
A.P. Scott, L. Radom, J. Phys. Chem. 100, 16502 (1996)
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Li, C., Chen, W., Cui, Y. et al. Structures, stabilities and electronic properties of the bimetal V2-doped Sin (n = 1–10) clusters: a density functional investigation. Eur. Phys. J. D 74, 111 (2020). https://doi.org/10.1140/epjd/e2020-10055-2
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DOI: https://doi.org/10.1140/epjd/e2020-10055-2