Basis set effect on defect induced spin polarization of a carbon nanotube in density functional theory calculations

Minsi Xin, Xing Dai, Bolong Huang, Yan Meng, Wei Feng, Mingxing Jin, Zhigang Wang, Rui Qin Zhang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

4 Citations (Scopus)

Abstract

Remarkable basis set effects on the electronic states and spin orbital polarization of a (5,5) carbon nanotube containing a single or double carbon adatoms are revealed in density functional theoretical calculations. Although the selected five double zeta basis sets and two triple zeta basis sets all predict the same ground state (triplet) for the single carbon defect system, they predict a triplet state using polarization functions and a quintet state without using polarization function for the double carbon defect system, due to the magnification of the 2s orbitals' and reduction of 2p orbitals' contributions by the polarization functions.
Original languageEnglish
Pages (from-to)107-111
Number of pages5
JournalChemical Physics Letters
Volume585
DOIs
Publication statusPublished - 1 Jan 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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