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Density functional study on the geometric features and growing pattern of B n P m clusters with n = 1–4, m = 1–4, n + m ≤ 5
Author(s) -
Curotto Verónica Ferraresi,
Diez Reinaldo Pis
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24194
Subject(s) - electrophile , nucleophile , chemistry , density functional theory , atomic charge , computational chemistry , chemical physics , charge (physics) , crystallography , molecule , physics , quantum mechanics , organic chemistry , catalysis
The bonding features of B n P m clusters ( n = 1–4, m = 1–4, n + m ≤ 5) are studied within the framework of the density functional theory following a systematic growing mechanism. Some stable geometries are found to agree well with results reported previously in the literature. Other geometries are found to be more stable than structures reported elsewhere for small B/P aggregates. To the best of our knowledge, stable geometries for BP 4 are reported for the first time. It is found that small B/P clusters with up to five atoms tend to grow mainly toward nonlinear bidimensional structures. The existence of BB and BP bonds seems to be of importance for the relative stability of clusters as they grow. The growing patterns could be explained mainly in terms of electrophilic attacks of B atoms to BB and BP bonds. It is found that the growing is in general accompanied by geometry reorganization and atomic charge rearrangements. Electrophilic attacks of P atoms to BB bonds seems to be a good alternative to grow for aggregates with many B atoms. Atomic charges derived from molecular electrostatic potentials are useful to understand the growing paths followed in terms of electrophilic or nucleophilic attacks. © 2012 Wiley Periodicals, Inc.