Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen BnNn Clusters (n = 3,4,5)
作者： M. S. Deleuze , M. G. Giuffreda , J.-P. François , L. S. Cederbaum
DOI: 10.1021/JP993232X
关键词: Boron 、 Electron loss 、 Ring (chemistry) 、 Ionization 、 Ion 、 Carbon chain 、 Curvature 、 Chemistry 、 Nitrogen 、 Atomic physics
摘要: The ionization bands and electron affinities of medium-size BnNn clusters (n = 3, 4, 5) have been investigated by means one-particle Green's function calculations using the outer-valence (OVGF) approximation or third-order algebraic diagrammatic construction [ADC(3)] scheme. Despite their structural similarity with isoelectronic cumulenic carbon chains rings, these do not exhibit a significant breakdown orbital picture ionization, exception N2s (eb > 25 eV), which relate exclusively to complex sets shake-up lines. main (one-hole) provide specific signatures for ring topologies based on n equivalent vertices, whereas reduction curvature N−B−N bridges increasing system size can be followed from bands. B3N3- anion is slightly stable against loss, negative vertical are obtained B4N4 B5N5.
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M.S. Deleuze, L.S. Cederbaum, The New Challenges of the Theory of Ionization for Polymers and Solids Advances in Quantum Chemistry. ,vol. 35, pp. 77- 94 ,(1999) , 10.1016/S0065-3276(08)60456-6
Ilya Prigogine, Stuart Alan Rice, Correlation Effects in the Ionization of Molecules: Breakdown of the Molecular Orbital Picture Advances in Chemical Physics. ,vol. 65, pp. 115- 159 ,(2007) , 10.1002/9780470142899.CH3
Jan M.L. Martin, Jamal El-Yazal, Jean-Pierre François, Renaat Gijbels, The structure and energetics of B3N2, B2N3, and BN4 Molecular Physics. ,vol. 85, pp. 527- 537 ,(1995) , 10.1080/00268979500101281
Jochen Schirmer, Closed-form intermediate representations of many-body propagators and resolvent matrices Physical Review A. ,vol. 43, pp. 4647- 4659 ,(1991) , 10.1103/PHYSREVA.43.4647
Michaël Deleuze, Markus K. Scheller, Lorenz S. Cederbaum, On the size-dependence of the static self-energy in propagator calculations Journal of Chemical Physics. ,vol. 103, pp. 3578- 3588 ,(1995) , 10.1063/1.470241
M. G. Giuffreda, M. S. Deleuze, J.-P. François, Structural, Rotational, Vibrational, and Electronic Properties of Ionized Carbon Clusters Cn+(n= 4-19) Journal of Physical Chemistry A. ,vol. 103, pp. 5137- 5151 ,(1999) , 10.1021/JP984757C
Jan M.L. Martin, Jamal El-Yazal, Jean-Pierre François, Renaat Gijbels, Structures and thermochemistry of B3N3 and B4N4 Chemical Physics Letters. ,vol. 232, pp. 289- 294 ,(1995) , 10.1016/0009-2614(94)01336-T
Gérard Demazeau, High pressure diamond and cubic boron nitride synthesis Diamond and Related Materials. ,vol. 4, pp. 284- 287 ,(1995) , 10.1016/0925-9635(94)05281-6
Michael S. Deleuze, Lorenz S. Cederbaum, Correlation Effects in the Valence X-Ray Photoionization Spectra of Ethylene, Butadiene, and Hexatriene International Journal of Quantum Chemistry. ,vol. 63, pp. 465- 481 ,(1997) , 10.1002/(SICI)1097-461X(1997)63:2<465::AID-QUA18>3.0.CO;2-7
J. V. Ortiz, V. G. Zakrzewski, O. Dolgounitcheva, One-Electron Pictures of Electronic Structure: Propagator Calculations on Photoelectron Spectra of Aromatic Molecules ChemInform. ,vol. 29, pp. 465- 517 ,(1997) , 10.1007/978-94-011-5572-4_13