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论文类型： 期刊论文

发表时间： 2010-06-21

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： SCIE、EI、PubMed

卷号： 132

期号： 23

页面范围： 234704

ISSN号： 0021-9606

关键字： ab initio calculations; adsorption; carbon nanotubes; charge exchange; electronegativity; electronic density of states; ruthenium

摘要： First-principles calculations were performed to investigate the binding energies, geometric structures, and electronic properties of 4d transition metal (TM) (particularly, Ru), atoms, and clusters adsorbed outside/inside the single-walled or double-walled carbon nanotubes. The equilibrium adsorption structures of the TM atoms depend on the valence electron configuration of the metal atoms. Due to curvature effect, all TM atoms adsorbed inside and outside (6, 6) carbon nanotubes donate different amounts of electrons to the nanotube, with a nearly constant difference of about 0.5 electrons/TM atom. The analysis of electronic density of states revealed hybridization between the p electrons from C and the d electrons from Ru, which results in charge transfer from metal to carbon. The amount of charge transfer shows systematical trend with the electronegativity of 4d TMs. When Ru atom or cluster adsorbs on double-walled nanotubes, the effect of charge transfer is slightly enhanced with regard to the single-walled nanotubes. (c) 2010 American Institute of Physics. [doi: 10.1063/1.3442369]