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Abstract:

The structures and energies of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters have been examined in theoretical electronic structure calculations. Cluster geometries were optimized in B3LYP/6-31G(2df) calculations and energies ordered in QCISD(T) calculations at the optimum geometries. Be and C bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the carbide clusters with previously explored silicide structures reveal some structural similarities, but the variety of carbide structures is much greater, owing primarily to the ability of carbon atoms to form multiple CC bonds. © 2014 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters
Autor:Fioressi, S.E.; Binning, R.C., Jr.; Bacelo, D.E.
Filiación:Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, CP 1426 Buenos Aires, Argentina
Palabras clave:Beryllium carbide; Carbon clusters; Density functional theory
Año:2014
Volumen:443
Página de inicio:76
Página de fin:86
DOI: http://dx.doi.org/10.1016/j.chemphys.2014.09.002
Título revista:Chemical Physics
Título revista abreviado:Chem. Phys.
ISSN:03010104
CODEN:CMPHC
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v443_n_p76_Fioressi

Referencias:

  • Strupp, C., (2011) Ann. Occup. Hyg., 55, p. 43
  • Wright, J.S., Kolbuszewski, M., (1993) J. Chem. Phys., 98, p. 9725
  • Borin, A.C., Ornellas, F.R., (1995) Chem. Phys., 190, p. 43
  • Da Silva, C.O., Teixeira, F.E.C., Azevedo, J.A.T., Da Silva, E.C., Nascimento, M.A.C., (1996) Int. J. Quantum Chem., 60, p. 433
  • Pelegrini, M., Roberto-Neto, O., Ornellas, F.R., Machado, F.B.C., (2004) Chem. Phys. Lett., 383, p. 143
  • Wells, N., Lane, I.C., (2011) Phys. Chem. Chem. Phys., 13, p. 19036
  • Heaven, M.C., Bondybey, V.E., Merritt, J.M., Kaledin, A.L., (2011) Chem. Phys. Lett., 506, p. 1
  • Barker, B.J., Antonov, I.O., Merritt, J.M., Bondybey, V.E., Heaven, M.C., Dawes, R., (2012) J. Chem. Phys., 137, p. 214313
  • Koch, W., Frenking, G., Gauss, J., Cremer, D., Sawaryn, A., Schleyer, P.V.R., (1986) J. Am. Chem. Soc., 108, p. 5732
  • Patrick, A.D., Williams, P., Blaisten-Barojas, E., (2007) J. Mol. Struct.: THEOCHEM, 824, p. 39
  • Chen, M.D., Li, X.B., Yang, J., Zhang, Q.E., (2006) Int. J. Mass Spec., 253, p. 30
  • Chen, M.D., Li, X.B., Yang, J., Zhang, Q.E., (2006) J. Phys. Chem. A, 110, p. 4502
  • Zhang, C.J., (2006) J. Mol. Struct.:THEOCHEM, 759, p. 201
  • Ghouri, M.M., Yareeda, L., Mainardi, D.S., (2007) J. Phys. Chem. A, 111, p. 13133
  • Borodin, D., Doerner, R., Nishijima, D., Kirschner, A., Kreter, A., Matveev, D., Galonska, A., Philipps, V., (2011) J. Nuclear Mat., 451, p. 219
  • Binning, R.C., Bacelo, D.E., (2005) J. Phys. Chem. A, 109, p. 754
  • Fioressi, S., Bacelo, D.E., Binning, R.C., (2012) Chem. Phys. Lett., 537, p. 75
  • Lauretta, D.S., Lodders, K., (1997) Earth Planet. Sci. Lett., 146, p. 315
  • Teo, B.K., Sun, X.H., (2007) Chem. Rev., 107, p. 1454
  • Kroto, H.W., Heath, J.R., O'Brien, S.C., Curl, R.F., Smalley, R.E., (1985) Nature, 318, p. 162
  • Beyer, M.K., Kaledin, L.A., Kaledin, A.L., Heaven, M.C., Bondybey, V.E., (2000) Chem. Phys., 262, p. 15
  • Binkley, J.S., Raghavachari, K., (1987) J. Chem. Phys., 87, p. 2191
  • Becke, A.D., (1988) J. Chem. Phys., 88, p. 1053
  • Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785
  • Frisch, G.W., Trucks, H.B., Schlegel, G.E., Scuseria, M.A., Robb, J.R., Cheeseman, G., Scalmani, V., Peralta, J.E., (2009) Gaussian Inc, , Gaussian 09, Revision A.02 Wallingford CT
  • Curtiss, L.A., Redfern, P.C., Raghavachari, K., Pople, J., (2001) J. Chem. Phys., 114, p. 108
  • Curtiss, L.A., Redfern, P.C., Raghavachari, K., (2007) J. Chem. Phys., 126, p. 084108
  • Kendall, R.A., Dunning, T.H., Harrison, R.J., (1992) J. Chem. Phys., 96, p. 6796

Citas:

---------- APA ----------
Fioressi, S.E., Binning, R.C., Jr. & Bacelo, D.E. (2014) . Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters. Chemical Physics, 443, 76-86.
http://dx.doi.org/10.1016/j.chemphys.2014.09.002
---------- CHICAGO ----------
Fioressi, S.E., Binning, R.C., Jr., Bacelo, D.E. "Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters" . Chemical Physics 443 (2014) : 76-86.
http://dx.doi.org/10.1016/j.chemphys.2014.09.002
---------- MLA ----------
Fioressi, S.E., Binning, R.C., Jr., Bacelo, D.E. "Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters" . Chemical Physics, vol. 443, 2014, pp. 76-86.
http://dx.doi.org/10.1016/j.chemphys.2014.09.002
---------- VANCOUVER ----------
Fioressi, S.E., Binning, R.C., Jr., Bacelo, D.E. Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters. Chem. Phys. 2014;443:76-86.
http://dx.doi.org/10.1016/j.chemphys.2014.09.002