Abstract:A  theoretical  insight  into  the  structural  evolution  of  AlN  atomic  clusters  and  thechemisorption  of  several  common  alloying  elements  on  a  large  cluster  has  been  performed  inthe framework of state-of-the-art density functional theory calculations.  We report the findingsthat the longitudinal growth takes precedence during the early stage of structural evolution ofsmall AlN clusters, when the longitudinal dimension becomes stable, the AlN cluster proceeds withcross-growth and blossoms into the large-size Al60N60. Upon the growth of clusters, the structurestend to become well-knit gradually.  As for the evolution of electronic structures of AlN clustersthrough the HSE06 calculations, the density of states curves become more and more nondiscrete withthe atomic structures evolving from small to large size and tend to resemble that of the Wurtzite AlN.The chemisorption characteristics of the large Al60N60cluster towards different elements such as Al,N, Fe and Cu are also theoretically unveiled, in which it is interestingly found that the N and Cuatoms are likely to be adsorbed similarly at the growth edge position of the Al60N60cluster and thedensity of states curves of these two chemisorption systems near the Fermi level also show someinteresting similarities.

Received: 1 September 2019; Accepted: 2 October 2019; Published: 4 October 2019

SCI，IF=4.034

https://www.mdpi.com/2079-4991/9/10/1420?type=check_update&version=3