CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Density Functional Study on the Geometric Features and Growing Pattern of Al$_n$N$_m$ Clusters ($n = 1-4$, $m = 1-4$, $n + m \leq 5$)
Autor/es:
VERĂ“NICA FERRARESI CUROTTO; REINALDO PIS DIEZ
Revista:
COMPUTATIONAL MATERIALS SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2011 vol. 50 p. 3390 - 3390
ISSN:
0927-0256
Resumen:
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.
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