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First‐principles investigation of structure and stability of Al n N m clusters
Author(s) -
Guo Ling,
Wu HaiShun,
Jin ZhiHao
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20489
Subject(s) - ground state , chemistry , adiabatic process , atomic physics , density functional theory , order (exchange) , atom (system on chip) , crystallography , physics , computational chemistry , molecular physics , thermodynamics , finance , computer science , economics , embedded system
Various structural possibilities for Al n N and Al n N 2 ( n = 1–7) neutral and cationic isomers are investigated, using the density functional method of Becke's three‐parameter hybrid exchange functional with the Lee–Yang–Parr nonlocal correlation. Structural optimization and frequency analyses are performed with the basis of 6‐311+G(d) for both the neutrals and cations. The calculations predicted the existence of a number of previously unknown isomers (i.e., Al 5 N 2 and Al 6 N 2 ). The resulting geometries show that the nitrogen atom prefers to be trapped and not to be on the periphery. Frequency analyses indicate that the 3‐D Al 5 N, which was previous proposed as the ground‐state structure, is in fact a first‐order stationary point with an imaginary frequency at 45 i (a 2 ). The optimized ground‐state structure of Al 5 N obtained in this work is a planar configuration with the symmetry of C 2 v . The calculated adiabatic ionization potentials in their ground states showed that AlN, Al 2 N, Al 3 N, and Al 4 N 2 clusters are more stable than any others in Al n N and Al n N 2 ( n = 1–7) species, being consistent with the observed time‐of‐flight (TOF) signal intensities. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005