Navegar

Colección

Datos Estadísticas

Artículo

La versión final de este artículo es de uso interno. El editor solo permite incluir en el repositorio el artículo en su versión post-print. Por favor, si usted la posee enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

In a previous publication, the so-called statistical population analysis (spa) has been developed and applied to id periodic systems (polymers). The goal of the present work is to implement the formalism extended to higher dimensional cases and to perform its application to 2D layers (graphite and hexagonal boron nitride), 3D crystals (diamond and cubic boron nitride) and two cases of atomic adsorption on surface (carbon+graphite; oxygen+graphite), in the framework of the semiempirical mndo-co-lcao state function approach, Rather than attempting to improve the band structures our goal is to give complete detail of the electronic distribution in atoms and bonds by means of population analysis algorithms for the above-mentioned systems, spa results permit the showing of striking and novel effects on chemical bonding arising from the cooperative contribution of the whole crystalline environment. Different kinds of effective chemisorption bonds are detected for the absorption cases on a surface which is characterized by binding energies of opposite signs. The partitioning scheme of spa shows that the proposed population analysis is a suitable tool for describing the electronic distribution of isolated and interacting crystalline systems even encouraging its application to the study of more complex situations in which catalysis phenomena are present. © 1993 IOP Publishing Ltd.

Registro:

Documento: Artículo
Título:On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
Autor:Bochicchio, R.C.; Reale, H.F.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Palabras clave:2D layer; Atomic adsorptions; Chemical bondings; Chemisorption bond; Crystalline systems; Electronic distribution; Hexagonal boron nitride; Higher-dimensional; Population analysis; Semi-empirical; State functions; Adsorption; Binding energy; Chemical bonds; Chemisorption; Crystalline materials; Cubic boron nitride; D region; Graphite; Population distribution; Two dimensional; Population statistics
Año:1993
Volumen:26
Número:24
Página de inicio:4871
Página de fin:4883
DOI: http://dx.doi.org/10.1088/0953-4075/26/24/018
Título revista:Journal of Physics B: Atomic, Molecular and Optical Physics
Título revista abreviado:J Phys B At Mol Opt Phys
ISSN:09534075
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09534075_v26_n24_p4871_Bochicchio

Referencias:

  • André, J.M., (1975) Electronic Structure of Polymers and Molecular Crystalse, p. 1. , d J M André et al (New York: Plenum)
  • André, J., Delhalle, M.J., (1978) Quantum Theory of Polymers, , J M André et al (Holland: Dordrecht) and references therein
  • Bochicchio, R.C., (1991) J. Mot. Struct. (Theochem), 228, p. 209
  • Bochicchio, R.C., (1991) J. Mol Struct. (Theochem), 228, p. 227
  • Bochicchio, R.C., Medrano, J.A., (1989) J. Mol Struct. (Theochem), 201, p. 177
  • Bochicchio, R.C., Reale, H.F., (1989) Proc. Int. Congr. Theor. Chem, of Latin Expression (La Plata, Argentina)
  • Bochicchio, R.C., Reale, H.F., Medrano, J.A., (1989) Phys.Rev. B, 40, p. 7186
  • Broyden, C.G., (1970) J. Inst. Math. Appl, 6, p. 76
  • Calais, J.L., (1987) Winter School of Quantum Chemistry and Solid Slate Physics, , Gainsviile FL; Florida University
  • Coleman, A.J., (1963) Rev. Mod. Phys, 35, p. 668
  • Davidon, W.C., (1968) Comput. J, 10, p. 406
  • Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , New York: Academic
  • Del Re, G., Ladik, J., Biczô, G., (1967) Phys.Rev, 155, p. 997
  • Delhalle, J., (1975) Electronic Structure of Polymers and Molecular Crystals, p. 53. , J M André et al, New York: Plenum
  • Dewar, M., Thiel, W., (1977) J. Am. Chem. Soc, 99, p. 4907
  • Dewar, M.J.S., Thiel, W., (1977) J. Am. Chem. Soc, 99, p. 7822
  • Dovesi, R., Pisani, C., Ricca, F., Roetti, C., (1976) J. Chem. Phys, 65, p. 3075
  • Dovesi, R., Pisani, C., Ricca, F., Roetti, C., (1980) Phys. Rev. B, 22 (41), p. 5936
  • Dovesi, R., Pisani, C., Roetti, C., (1980) Int J. Quantum. Chem, 17, p. 517
  • Fletcher, R., (1965) Comput. J, 8, p. 33
  • Dovesi, R., Pisani, C., Roetti, C., (1970) Comput. J, 13, p. 317
  • Fletcher, R., Powell, M.J., (1963) Comput. J, 6, p. 163
  • Goldfarb, D., (1970) Math. Comput, 24, p. 23
  • Kertész, M., (1982) Ado. Quantum. Chem, 15, p. 161
  • Kertész, M., Koller, J., Azman, R., (1980) Recent Advances in the Quantum Theory of Polymers, p. 56. , Berlin: Springer
  • Kiel, B., Stollhoff, G., Weigel, C., Fulde, P., Stoll, H., (1982) Z. Phys. B, 46, p. 1
  • Ladik, J., (1975) Electronic Structure of Polymers and Molecular Crystals, p. 23. , J M André et al (New York: Academic)
  • Lowdin, P.O., (1955) Zen. Mod. Phys, 97, p. 1474
  • Ladik, J., (1982) Int.J. Quantum. Chem, 16, p. 485
  • Pease, R., (1952) Acta Cryst, 5, p. 356
  • Phillips, J.C., (1970) Rev. Mod. Phys, 42, p. 317
  • Reale, H.F., Bochicchio, R.C., (1991) J. Phys. B: At. Mol. Opt, Phys, 24, p. 2937
  • Ricart, J., Lilas, M., Dovesi, F.R., Pisani, C., Roetti, C., (1985) Chem. Phys. Lett, 108, p. 593
  • Stewart, J., (1984) Quantum Chem. Progr. Exch, p. 495
  • Shanno, D.F., (1970) Math. Comput, 24, p. 647
  • Wentrof, R., (1957) J. Chem. Phys, 26, p. 956
  • West, R., (1976) Handbook of Chemistry and Physics, , Cleveland, OH: Chemical Rubber Company
  • Zunger, A., (1978) Phys. Rev. B, 17, p. 626

Citas:

---------- APA ----------
Bochicchio, R.C. & Reale, H.F. (1993) . On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems. Journal of Physics B: Atomic, Molecular and Optical Physics, 26(24), 4871-4883.
http://dx.doi.org/10.1088/0953-4075/26/24/018
---------- CHICAGO ----------
Bochicchio, R.C., Reale, H.F. "On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems" . Journal of Physics B: Atomic, Molecular and Optical Physics 26, no. 24 (1993) : 4871-4883.
http://dx.doi.org/10.1088/0953-4075/26/24/018
---------- MLA ----------
Bochicchio, R.C., Reale, H.F. "On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems" . Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 26, no. 24, 1993, pp. 4871-4883.
http://dx.doi.org/10.1088/0953-4075/26/24/018
---------- VANCOUVER ----------
Bochicchio, R.C., Reale, H.F. On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems. J Phys B At Mol Opt Phys. 1993;26(24):4871-4883.
http://dx.doi.org/10.1088/0953-4075/26/24/018