The fulerine-Ni@Ge₁₂H₁₂ structure, which composes of four pentagons and four rhombi and is like a fullerene, has a closed-shell electronic structure, the largest HOMO–LUMO energy gap, the highest vertical ionization potential, and the lowest vertical electron affinity. All of these properties are characteristic of a magic cluster, therefore, we strongly suggest fulerine-Ni@Ge₁₂H₁₂ should be a magic cluster and promising as building blocks in developing cluster-assembled nanomaterials. This can be interpreted by the weak interaction between Ni and the cage together with the transference of two electrons from the 4s orbital to the 3d orbital of Ni. The magnetic moment of fulerine-M@Ge₁₂H₁₂(M=Sc–Ni) varies from 0 to 3 μ_B, implying they have potential applications in developing new nanomaterials with tunable magnetic properties. The calculated TDDFT optical properties of fulerine-M@Ge₁₂H₁₂(M=Sc–Ni) can be tuned broadly in the ultraviolet–visible region. This is very important for optoelectronic applications.

Keywords:

References

J. Wang and J. G. Han , J. Phys. Chem. B. 110 , 7820 ( 2006 ) . Crossref, Web of Science, Google Scholar
T. C. Lim , J. Theor. Comput. Chem. 10 , 423 ( 2011 ) . Link, Web of Science, Google Scholar
C. J. Tian et al. , J. Theor. Comput. Chem. 10 , 839 ( 2011 ) . Link, Web of Science, Google Scholar
C. Hao et al. , J. Theor. Comput. Chem. 11 , 197 ( 2012 ) . Link, Web of Science, Google Scholar
Z. Mehranian , A. Mottaghi and A. R. Ashrafi , J. Theor. Comput. Chem. 11 , 547 ( 2012 ) . Link, Web of Science, Google Scholar
M. Zhang et al. , J. Phys. Chem. C. 113 , 6491 ( 2009 ) . Crossref, Web of Science, Google Scholar
J. A. Alonso , Chem. Rev. 100 , 637 ( 2000 ) . Crossref, Web of Science, Google Scholar
D. Bandyopadhyay , J. Appl. Phys. 104 , 084308 ( 2008 ) . Crossref, Web of Science, Google Scholar
D. Bandyopadhyay and M. Kumar , Chem. Phys. 353 , 170 ( 2008 ) . Crossref, Web of Science, Google Scholar
J. Wang and J. G. Han , Chem. Phys. 342 , 253 ( 2007 ) . Crossref, Web of Science, Google Scholar
J. E. Huheey, E. A. Keiter and R. L. Keiter, Inorganic chemistry: Principles of structure and reactivity, 4th edn. (Harper-Collins College Publisher, New York, 2000). Google Scholar
J. U. Reveles and S. N. Khanna , Phys. Rev. B. 72 , 165413 ( 2005 ) . Crossref, Web of Science, Google Scholar
K. Koyasu et al. , J. Am. Chem. Soc. 127 , 4998 ( 2005 ) . Crossref, Web of Science, Google Scholar
D. Bandyopadhyay and P. Sen , J. Phys. Chem. A. 114 , 1835 ( 2010 ) . Crossref, Web of Science, Google Scholar
D. Bandyopadhyay , J. Mol. Model. 18 , 3887 ( 2012 ) . Crossref, Web of Science, Google Scholar
M. Kumar , N. Bhattacharyya and D. Bandyopadhyay , J. Mol. Model. 18 , 405 ( 2012 ) . Crossref, Web of Science, Google Scholar
P. Sen and L. Mitas , Phys. Rev. B. 68 , 155404 ( 2003 ) . Crossref, Web of Science, Google Scholar
L. J. Guo et al. , Phys. Rev. B. 77 , 195417 ( 2008 ) . Crossref, Web of Science, Google Scholar
V. Kumar and Y. Kawazoe , Phys. Rev. Lett. 90 , 055505 ( 2003 ) . Crossref, Web of Science, Google Scholar
F. Pichierri , V. Kumar and Y. Kawazoe , Chem. Phys. Lett. 406 , 341 ( 2005 ) . Crossref, Web of Science, Google Scholar
C. Y. Zhang , H. S. Wu and H. J. Jiao , Chem. Phys. Lett. 410 , 457 ( 2005 ) . Crossref, Web of Science, Google Scholar
D. Bandyopadhyay , Nanotechnology 20 , 275202 ( 2009 ) . Crossref, Web of Science, Google Scholar
B. Delley , J. Chem. Phys. 92 , 508 ( 1990 ) . Crossref, Web of Science, Google Scholar
G. E. Scuseria , Science 271 , 942 ( 1996 ) . Crossref, Web of Science, Google Scholar
C. Filippi , C. J. Umrigar and M. Taut , J. Chem. Phys. 100 , 1290 ( 1994 ) . Crossref, Web of Science, Google Scholar
C. G. Ding et al. , Phys. Lett. A. 256 , 417 ( 1998 ) . Web of Science, Google Scholar
E. Artacho et al. , Phys. Status. Solidi. 215 , 809 ( 1999 ) . Crossref, Web of Science, Google Scholar
J. P. Perdew and Y. Wang , Phys. Rev. B. 45 , 13244 ( 1992 ) . Crossref, Web of Science, Google Scholar
B. Delley , Phys. Rev. B. 66 , 155125 ( 2002 ) . Crossref, Web of Science, Google Scholar
P. Hohenberg and W. Kohn , Phys. Rev. 136 , B864 ( 1964 ) . Crossref, Web of Science, Google Scholar
R. Fletcher , Practical Methods of Optimization ( Wiley , New York , 1980 ) . Google Scholar
J. L. Wang , G. H. Wang and J. J. Zhao , Phys. Rev. B. 64 , 205411 ( 2001 ) . Crossref, Web of Science, Google Scholar
K. A. Gingerich et al. , Chem. Phys. 262 , 65 ( 2000 ) . Crossref, Web of Science, Google Scholar
S. N. Khanna , B. K. Rao and P. Jena , Phys. Rev. B. 65 , 125105 ( 2002 ) . Crossref, Web of Science, Google Scholar
Y. Z. Liu et al. , Chem. Phys. Lett. 484 , 18 ( 2009 ) . Crossref, Web of Science, Google Scholar
Y. P. Feng et al. , Phys. Rev. B. 76 , 045336 ( 2007 ) . Crossref, Web of Science, Google Scholar
J. Lu and S. Nagase , Chem. Phys. Lett. 372 , 394 ( 2003 ) . Crossref, Web of Science, Google Scholar
V. Kumar and Y. Kawazoe , Appl. Phys. Lett. 80 , 8592002 ( 2002 ) . Crossref, Web of Science, Google Scholar
L. H. Lu , K. C. Sun and C. Chen , Int. J. Quant. Chem. 67 , 187 ( 1998 ) . Crossref, Web of Science, Google Scholar
P. Kuran et al. , Chem. Phys. Lett. 292 , 580 ( 1998 ) . Crossref, Web of Science, Google Scholar
G. Sun , M. C. Nicklaus and R. H. Xie , J. Phys. Chem. A. 109 , 4617 ( 2005 ) . Crossref, Web of Science, Google Scholar
J. I. Aihara , Theor. Chem. Acc. 102 , 134 ( 1999 ) . Crossref, Web of Science, Google Scholar
N. I. Denisenko et al. , J. Am. Chem. Soc. 126 , 1618 ( 2004 ) . Crossref, Web of Science, Google Scholar
V. Kumar and Y. Kawazoe , Phys. Rev. B. 75 , 155425 ( 2007 ) . Crossref, Web of Science, Google Scholar
X. Han et al. , Angewandte. Chemie. International. Edition. 47 , 5340 ( 2008 ) . Crossref, Web of Science, Google Scholar
P. Geerings , F. D. Proft and W. Langenaeker , Chem. Rev. 103 , 1793 ( 2003 ) . Crossref, Web of Science, Google Scholar
D. W. Smith , J. Chem. Soc. Faraday. Trans. 94 , 201 ( 1998 ) . Crossref, Google Scholar
R. G. Parr , L. V. Szentpály and S. Liu , J. Am. Chem. Soc. 121 , 1922 ( 1999 ) . Crossref, Web of Science, Google Scholar
G. Mpourmpakis et al. , Phys. Rev. B. 68 , 125407 ( 2003 ) . Crossref, Web of Science, Google Scholar
W. Fa et al. , Phys. Rev. B. 73 , 085405 ( 2006 ) . Crossref, Web of Science, Google Scholar
K. L. Han and G. Z. He , J. Photochem. Photobiol. C: Photochem. Rev. 8 , 55 ( 2007 ) . Crossref, Web of Science, Google Scholar
A. A. Popov et al. , J. Am. Chem. Soc. 129 , 11551 ( 2007 ) . Crossref, Web of Science, Google Scholar
J. Wang and J. G. Han , Chem. Phys. 342 , 253 ( 2007 ) . Crossref, Web of Science, Google Scholar