Abstract
Zero-field-splitting parameters D and E are evaluated for various excited triplet carbon nanotubes. For cylindrical (Cnv) tube geometries only parameter D is nonzero. Parameter E is nonvanishing either for chiral tubes which lack Cnv symmetry, or for those excited states of achiral tubes, which loose Cnv symmetry due to Jahn-Teller distortion. The splitting is found to decrease with increasing tube length and tube diameter. The decay is fast and tends to zero if the excitation affects surface-type states, while D approaches a nonzero limit if the open shell orbitals are of bulk character.
| Original language | English |
|---|---|
| Pages (from-to) | 292-295 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 498 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - okt. 8 2010 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
Cite this
Zero-field-splitting in triplet-state nanotubes. / Szakács, Péter; Szabados, A.; Surján, P.
In: Chemical Physics Letters, Vol. 498, No. 4-6, 08.10.2010, p. 292-295.Research output: Article
}
TY - JOUR
T1 - Zero-field-splitting in triplet-state nanotubes
AU - Szakács, Péter
AU - Szabados, A.
AU - Surján, P.
PY - 2010/10/8
Y1 - 2010/10/8
N2 - Zero-field-splitting parameters D and E are evaluated for various excited triplet carbon nanotubes. For cylindrical (Cnv) tube geometries only parameter D is nonzero. Parameter E is nonvanishing either for chiral tubes which lack Cnv symmetry, or for those excited states of achiral tubes, which loose Cnv symmetry due to Jahn-Teller distortion. The splitting is found to decrease with increasing tube length and tube diameter. The decay is fast and tends to zero if the excitation affects surface-type states, while D approaches a nonzero limit if the open shell orbitals are of bulk character.
AB - Zero-field-splitting parameters D and E are evaluated for various excited triplet carbon nanotubes. For cylindrical (Cnv) tube geometries only parameter D is nonzero. Parameter E is nonvanishing either for chiral tubes which lack Cnv symmetry, or for those excited states of achiral tubes, which loose Cnv symmetry due to Jahn-Teller distortion. The splitting is found to decrease with increasing tube length and tube diameter. The decay is fast and tends to zero if the excitation affects surface-type states, while D approaches a nonzero limit if the open shell orbitals are of bulk character.
UR - http://www.scopus.com/inward/record.url?scp=77957316672&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77957316672&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.08.064
DO - 10.1016/j.cplett.2010.08.064
M3 - Article
AN - SCOPUS:77957316672
VL - 498
SP - 292
EP - 295
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -