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 - 3268

0020-7608

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.