Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4

Efthimios Kaxiras; Koblar Jackson; Mark R. Pederson

doi:10.1016/0009-2614(94)87110-8

Theoretical study of passivated small fullerenes C₂₄X₄ (XN, P, As) and their isoelectronic equivalents (BN)₁₂X₄

Efthimios Kaxiras, Koblar Jackson, Mark R. Pederson

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Abstract

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.

Original language	English
Pages (from-to)	448-453
Number of pages	6
Journal	Chemical Physics Letters
Volume	225
Issue number	4-6
DOIs	https://doi.org/10.1016/0009-2614(94)87110-8
State	Published - Aug 5 1994
Externally published	Yes

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title = "Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4",

abstract = "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.",

author = "Efthimios Kaxiras and Koblar Jackson and Pederson, {Mark R.}",

note = "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.",

year = "1994",

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doi = "10.1016/0009-2614(94)87110-8",

language = "English",

volume = "225",

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journal = "Chemical Physics Letters",

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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 -

Theoretical study of passivated small fullerenes C₂₄X₄ (XN, P, As) and their isoelectronic equivalents (BN)₁₂X₄

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