TY - JOUR
T1 - Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps
AU - Fowler, P. W.
AU - Rogers, K. M.
AU - Seifert, G.
AU - Terrones, M.
AU - Terrones, H.
N1 - Funding Information:
P.W.F., K.M.R. and G.S. acknowledge financial support of this work by EPSRC (UK), DFG (Germany), DAAD/British Council (ARC 868) and the TMR initiative of the EU under contract FMRX-CT97-0126 on Usable Fullerene Derivatives. H.T. acknowledges grants CONACYT (Mexico, 25237-E), DGAPA-UNAM (Mexico, IN-107296) and TWAS (97-178 RG/PHYS/LA) and M.T. thanks the Royal Society and Materials Research Laboratory (UCSB, USA) for financial support.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1999/1/16
Y1 - 1999/1/16
N2 - Classical fullerene polyhedra are considered as candidates for boron-nitrogen cages. Simple arguments show that nitrogen-rich, fullerene-like cages with the general formula BxNx+4 can be constructed to have just six N-N bonds, with full B,N alternation in all hexagonal rings. Systematic density-functional tight-binding calculations indicate special stability for such cages when they contain six isolated pentagon pairs. Closure of BN nanotubes with three isolated pentagon pairs gives an alternative to the usual explanation of their observed flat tips in terms of square rings. Inclusion in polyhedra of various combinations of squares, pentagon-pentagon and pentagon-heptagon pairs would lead to BN cages and shells where nitrogen excess correlates with sphericity.
AB - Classical fullerene polyhedra are considered as candidates for boron-nitrogen cages. Simple arguments show that nitrogen-rich, fullerene-like cages with the general formula BxNx+4 can be constructed to have just six N-N bonds, with full B,N alternation in all hexagonal rings. Systematic density-functional tight-binding calculations indicate special stability for such cages when they contain six isolated pentagon pairs. Closure of BN nanotubes with three isolated pentagon pairs gives an alternative to the usual explanation of their observed flat tips in terms of square rings. Inclusion in polyhedra of various combinations of squares, pentagon-pentagon and pentagon-heptagon pairs would lead to BN cages and shells where nitrogen excess correlates with sphericity.
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U2 - 10.1016/S0009-2614(98)01265-2
DO - 10.1016/S0009-2614(98)01265-2
M3 - Article
AN - SCOPUS:0001041411
SN - 0009-2614
VL - 299
SP - 359
EP - 367
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5
ER -