Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/898
Title: | Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen BnNn Clusters (n = 3,4,5) | Authors: | DELEUZE, Michael GIUFFREDA, Maria FRANCOIS, Jean-Pierre 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 |
Show full item record
SCOPUSTM
Citations
20
checked on Sep 3, 2020
WEB OF SCIENCETM
Citations
20
checked on Oct 14, 2024
Page view(s)
58
checked on Sep 6, 2022
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.