FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS
2005 ◽
Vol 19
(15n17)
◽
pp. 2380-2385
◽
Keyword(s):
By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.
2012 ◽
Vol 407
(12)
◽
pp. 2301-2305
◽
2011 ◽
Vol 115
(37)
◽
pp. 18111-18121
◽
1993 ◽
Vol 07
(26)
◽
pp. 4305-4329
◽
2013 ◽
Vol 27
(15)
◽
pp. 1362007
2010 ◽
Vol 488
(1-3)
◽
pp. 67-72
◽