Change search
ReferencesLink to record
Permanent link

Direct link
Structural and electronic properties of polyacetylene and polyyne from hybrid and coulomb-attenuated density functionals
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Show others and affiliations
2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 46, 11930–11935- p.Article in journal (Refereed) Published
Abstract [en]

The bond length alternation (BLA), the highest-occupied-lowest-unoccupied (HO-LU) orbital energy gap, and the corresponding excitation energy are determined for trans-polyacetylene (PA) and polyyne (PY) using density functional theory. Results from the Coulomb-attenuated CAM-133LYP functional are compared with those from the conventional BHHLYP and B3LYP hybrid functionals. BLA values and HO-LU gaps are determined using both finite oligomer and infinite chain calculations, subject to periodic boundary conditions. TDDFT excitation energies are determined for the oligomers. The oligomer excitation energies and HO-LU gaps are then used, in conjunction with the infinite chain HO-LU gap, to estimate the infinite chain excitation energy. Overall, BHHLYP and CAM-133LYP give BLA values and excitation energies that are larger and more accurate than those obtained using B3LYP. The results highlight the degree to which excitation energies can be approximated using the HO-LU gaps-at the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where the HO-LU gap is significantly larger. The study provides further evidence for the high-quality theoretical predictions that can be obtained from the CAM-B3LYP functional.

Place, publisher, year, edition, pages
2007. Vol. 111, no 46, 11930–11935- p.
Keyword [en]
bond-length alternation, fast multipole method, hartree-fock, gaussian-orbitals, charge-transfer, local-density, chains hc2nh, gas-phase, band-gap, polyacetylene
URN: urn:nbn:se:kth:diva-17114DOI: 10.1021/jp0754839ISI: 000250967800025ScopusID: 2-s2.0-37049009486OAI: diva2:335157
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Salek, Pawel
By organisation
Theoretical Chemistry
In the same journal
Journal of Physical Chemistry A

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 25 hits
ReferencesLink to record
Permanent link

Direct link