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Structures and properties of (H 2 GaN 3 ) n ( n = 1–4) clusters: A DFT study
Author(s) -
Xia Qi Ying,
Xiao He Ming,
Ju Xue Hai,
Gong Xue Dong
Publication year - 2004
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.20175
Subject(s) - trimer , tetramer , dimer , ring (chemistry) , crystallography , chemistry , density functional theory , monomer , symmetry (geometry) , molecular physics , computational chemistry , geometry , polymer , biochemistry , mathematics , organic chemistry , enzyme
Computations on the systems of (H 2 GaN 3 ) n ( n = 1–4) are performed using the density functional theory (DFT)/B3LYP method with different basis sets. (H 2 GaN 3 ) 2 possessing D 2 h symmetry is found to exhibit the planar Ga 2 N 2 ring structure. (H 2 GaN 3 ) 3 involving a six‐membered Ga 3 N 3 ring is found to exhibit two minima with very similar binding energies (ca. −235 ∼ −231 kJ · mol −1 ). One minimum is the newly found boat‐like conformation possessing C s symmetry. Another minimum possessing C 3v symmetry is the chair‐like conformation. (H 2 GaN 3 ) 4 occurs in several structures with Ga 4 N 4 eight‐membered ring structures that correspond to minima with slight energy differences among them. The structural changes of the clusters are large compared with the monomer. Frequency calculations are carried out on each optimized structure, and their infrared (IR) spectra are discussed. Thermodynamic properties demonstrate that the systems of H 2 GaN 3 occur at dimer–trimer–tetramer equilibrium, and the trimer is the main component. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004