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Titolo:
Theoretical study of structural and vibrational properties of Al3N3, Ga3N3, and In3N3
Autore:
Kandalam, AK; Blanco, MA; Pandey, R;
Indirizzi:
Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA Michigan Technol Univ Houghton MI USA 49931 Phys, Houghton, MI 49931 USA Univ Oviedo, Dept Quim Fis & Analit, Oviedo 33006, Spain Univ Oviedo Oviedo Spain 33006 pt Quim Fis & Analit, Oviedo 33006, Spain
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 26, volume: 105, anno: 2001,
pagine: 6080 - 6084
SICI:
1520-6106(20010705)105:26<6080:TSOSAV>2.0.ZU;2-E
Fonte:
ISI
Lingua:
ENG
Soggetto:
SMALL GAAS CLUSTERS; ELECTRONIC-STRUCTURE; POLYATOMIC CLUSTERS; ALUMINUM NITRIDE; FIRST PRINCIPLES; GALLIUM NITRIDE; GAN; ENERGY; ALN; INN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
18
Recensione:
Indirizzi per estratti:
Indirizzo: Pandey, R Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA Michigan Technol Univ Houghton MI USA 49931 ghton, MI 49931 USA
Citazione:
A.K. Kandalam et al., "Theoretical study of structural and vibrational properties of Al3N3, Ga3N3, and In3N3", J PHYS CH B, 105(26), 2001, pp. 6080-6084

Abstract

We report the results of a theoretical study of the nitride trimers (i.e.,M3N3 With M = Al, Ga, and In) focusing on their structure, stability, and vibrational properties. The calculated results reveal a distinct structuraldifference between the most stable isomers of Al and those of Ga and In, which can be explained in terms of the evolution of the relative strengths of metal-nit+ogen and metal-metal bonds in going from Al to Ga to In. It is also shown that the strength of the nitrogen-nitrogen bond still dominates the preferred fragmentation path for these clusters and that fragmentation occurs at a lower energy than ionization. Assignments to the frequencies ofthe various normal modes are made in terms of those of the MN monomers (Al3N3) or in terms of those of weakly bonded (M-3)(+) and (N-3)(-) subunits (Ga3N3 and In3N3).

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Documento generato il 14/07/20 alle ore 06:54:14