TY - JOUR
T1 - Inorganic nanotubes and fullerenes structure and properties of hypothetical phosphorus fullerenes
AU - Seifert, G.
AU - Heine, T.
AU - Fowler, P. W.
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2001/9
Y1 - 2001/9
N2 - The possibility of stable non-carbon fullerenes is discussed for the case of phosphorus fullerene-like cage structures. On the basis of Density Functional Tight Binding calculations it is shown that many such cages correspond to metastable structures, but with increasing nuclearity become less stable with respect to separate molecular P4 units. Stability rules, known for carbon fullerenes, such as the "isolated pentagon rule", do not reflect the different electronic and steric requirements of the phosphorus atom. The computational results tend to rule out phosphorus fullerenes.
AB - The possibility of stable non-carbon fullerenes is discussed for the case of phosphorus fullerene-like cage structures. On the basis of Density Functional Tight Binding calculations it is shown that many such cages correspond to metastable structures, but with increasing nuclearity become less stable with respect to separate molecular P4 units. Stability rules, known for carbon fullerenes, such as the "isolated pentagon rule", do not reflect the different electronic and steric requirements of the phosphorus atom. The computational results tend to rule out phosphorus fullerenes.
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U2 - 10.1007/s100530170125
DO - 10.1007/s100530170125
M3 - Article
AN - SCOPUS:0034258403
VL - 8
SP - 341
EP - 343
JO - European Physical Journal D
JF - European Physical Journal D
SN - 1434-6060
IS - 3
ER -