Open AccessDensity-functional theory study of ConCm (n=15, m=1,2) clusters
Author(s) -
Zhang Bei,
Bao Ngoc An,
Chu Chen,
Jun Zhang
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.153601
Subject(s) - atomic physics , magnetic moment , density functional theory , ground state , materials science , carbon nanotube , fragmentation (computing) , carbon fibers , spin density , molecular physics , physics , condensed matter physics , nanotechnology , quantum mechanics , composite number , computer science , composite material , operating system
The geometrical and electronic structures of ConCm (n=15, m=1,2) clusters are investigated using spin-polarized DFT calculations. ConC (n=25) and ConC2 (n=14) clusters of their ground-state structures different. From n=3, two C atoms are located apart from each other, we think, it is an important reason for Co catalyze C in to single walled carbon nanotubes effectively. The total magnetic moment of ConC2 (n=25) are lower than those of ConC (n=25) clusters, and they both alternated with odd and even numbers. By comparing the fragmentation energies of neutral and charged ConC and ConC2 (n=15) clusters, we conclude that the single walled carbon nanotubes obtained in experiment is electropositive. This conclusion is in good agreement with that from expersimental model