TY - JOUR
T1 - Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4
AU - Kaxiras, Efthimios
AU - Jackson, Koblar
AU - Pederson, Mark R.
N1 - Funding Information:
KAJ gratefullya cknowledgetsh e supporto f the ResearchC orporationa nda ResearchP rofessorship at Central Michigan University.E K acknowledges supportin partb y theM aterialsR esearchL aboratory of HarvardU niversity,w hich is fundedb y the National ScienceF oundationM. RP acknowledgessu p-port in partb y theO ffice of Naval Research.
PY - 1994/8/5
Y1 - 1994/8/5
N2 - We present a first-principles theoretical study of complexes formed by combination of C rings and group-V atoms, which are the passivated analogs of the C28 fullerene. We study structural and electronic properties of C24X4 clusters, with XN, P, As, in comparison to C28 and C28H4. All clusters with group-V atoms are predicted to be stable and chemically passive, with large HOMO-LUMO gaps. The conditions under which these clusters may be formed experimentally are considered. We also study the (BN)12N4 cluster, in isoelectronic equivalent of C28N4, and find a particularly stable and chemically passive isomer.
AB - We present a first-principles theoretical study of complexes formed by combination of C rings and group-V atoms, which are the passivated analogs of the C28 fullerene. We study structural and electronic properties of C24X4 clusters, with XN, P, As, in comparison to C28 and C28H4. All clusters with group-V atoms are predicted to be stable and chemically passive, with large HOMO-LUMO gaps. The conditions under which these clusters may be formed experimentally are considered. We also study the (BN)12N4 cluster, in isoelectronic equivalent of C28N4, and find a particularly stable and chemically passive isomer.
UR - http://www.scopus.com/inward/record.url?scp=0000870952&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(94)87110-8
DO - 10.1016/0009-2614(94)87110-8
M3 - Article
AN - SCOPUS:0000870952
VL - 225
SP - 448
EP - 453
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -