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|Title:||Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen BnNn Clusters (n = 3,4,5)||Authors:||DELEUZE, Michael
Cederbaum, L. S.
|Issue Date:||2000||Publisher:||AMER CHEMICAL SOC||Source:||JOURNAL OF PHYSICAL CHEMISTRY A, 104(7). p. 1588-1596||Abstract:||The ionization bands and electron affinities of medium-size BnNn clusters (n = 3, 4, 5) have been investigated by means of one-particle Green's function calculations using the outer-valence Green's function (OVGF) approximation or the third-order algebraic diagrammatic construction [ADC(3)] scheme. Despite their structural similarity with isoelectronic cumulenic carbon chains and rings, these clusters do not exhibit a significant breakdown of the orbital picture of ionization, with the exception of the N2s bands (b > 25 eV), which relate exclusively to complex sets of shake-up lines. The main (one-hole) ionization bands provide specific signatures for ring topologies based on n equivalent vertices, whereas a reduction of the curvature of N-B-N bridges with increasing system size can be followed from the N2s bands. The B3N3- anion is slightly stable against electron loss, whereas negative vertical electron affinities are obtained for B4N4 and B5N5.||Keywords:||GREENS-FUNCTION CALCULATIONS; STATIC SELF-ENERGY; SIZE-CONSISTENCY; BASIS-SETS; AB-INITIO; ATOMS; STABILITY; NITRIDE; THERMOCHEMISTRY; REPRESENTATIONS||Document URI:||http://hdl.handle.net/1942/898||DOI:||10.1021/jp993232x||ISI #:||000085606800029||Category:||A1||Type:||Journal Contribution||Validations:||ecoom 2001|
|Appears in Collections:||Research publications|
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