CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Density Functional Study on the Geometric Features and Growing Pattern of B$_n$P$_m$ Clusters ($n = 1-4$, $m = 1-4$, $n + m \leq 5$)
V. FERRARESI CUROTTO; REINALDO PIS DIEZ
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
JOHN WILEY & SONS INC
Lugar: New York; Año: 2012 vol. 112 p. 3261 - 3261
The bonding features of BnPm 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 BP4 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 BAB and BAP 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 electrophilicattacks of B atoms to BAB and BAP bonds. It is found thatthe growing is in general accompanied by geometryreorganization and atomic charge rearrangements.Electrophilic attacks of P atoms to BAB bonds seems to be agood alternative to grow for aggregates with many B atoms.Atomic charges derived from molecular electrostatic potentialsare useful to understand the growing paths followed in terms of electrophilic or nucleophilic attacks.