Density Functional Study on the Geometric Features and Growing Pattern of Al$_n$N$_m$ Clusters ($n = 1-4$, $m = 1-4$, $n + m \leq 5$)

VERÓNICA FERRARESI CUROTTO; REINALDO PIS DIEZ

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Año: 2011 vol. 50 p. 3390 - 3396

0927-0256

The bonding features of AlnNm clusters (n = 1?4, m = 1?4, n + m 6 5) are studied within the framework ofthe density functional theory following a systematic growing mechanism. Various geometries are foundto be more stable than structures reported elsewhere for small Al?N aggregates. In other cases, goodagreement exists with results already reported by other authors. It is also found that Al?N clusters tendto grow mainly towards nonlinear bidimensional structures up to the pentamer. The ability to form tripleN?N bonds is important for the relative stability of clusters as they grow. The growing patterns could beexplained mainly in terms of electrophilic attacks of both Al and N atoms to the corresponding sites in theaggregates of lower size. It is found that atomic charges derived from molecular electrostatic potentialsallow to rationalize the electrophilic attacks, being then useful to understand the growing paths followedby small Al?N clusters.