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First principles study of the structure, electronic state, and stability of C m N 2 clusters
Author(s) -
Jiang ZhenYi,
Xu XiaoHong,
Wu HaiShun,
Zhang FuQiang,
Jin ZhiHao
Publication year - 2003
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.10795
Subject(s) - singlet state , ground state , basis set , chemistry , density functional theory , ionization , ionization energy , atomic physics , alternation (linguistics) , electronic structure , molecular physics , computational chemistry , physics , excited state , ion , linguistics , philosophy , organic chemistry
Geometric and electronic properties of C m N 2 ( m = 1–14) clusters have been investigated by density functional theory using the hybrid B3LYP functional and the 6‐311G( d ) basis set. Harmonic frequencies for these clusters are given to aid in the characterization of the ground states. These results show that C m N 2 ( m = 1–14) clusters form linear structures with D ∞ h symmetry. Two N atoms favor to bond at ends in linear isomers. The chains with odd m have triplet ground states whereas the ones with even m have singlet ground states. The calculated HOMO–LUMO gaps and ionization potentials all show that the C m N 2 ( m = 1–14) clusters with even m are more stable than those with odd m , which is consistent with the observed even–odd alternation of the time‐of‐flight signal intensities. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004