First-principles simulations of endohedral bromine in BC3 nanotubes
Article Abstract:
The stability of composite systems containing BC3 nanotubes with a linear chain of bromine atoms was investigated using first-principles calculations. In the case of BC3 (n,n) nanotubes under study, where n = 2,3,4, the binding energy per bromine atom was found to exceed its corresponding value in solid, liquid-phase or gas-phase bromine. Charge transfer from the BC3 nanotube to the bromine chain leads to hole pockets in the valence sigma bands of the BC3 wall.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Phase equilibria in the bismuth-oxygen system
Article Abstract:
High-temperature vaporization experiments were performed to investigate the bismuth oxides in the crystalline and gaseous phase. Results showed that the congruently effusing composition of the Bi-O system is at an atomic ratio of 1:23 and that the most abundant gaseous species from the congruently effusing composition are Bi and O2. The Bi14O16 phase was also found to exist at temperatures between 730 and 812 degrees centigrade.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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