Hits:

Indexed by:期刊论文

Date of Publication:2008-04-15

Journal:JOURNAL OF COMPUTATIONAL CHEMISTRY

Included Journals:SCIE、EI

Volume:29

Issue:5

Page Number:781-787

ISSN No.:0192-8651

Key Words:C-50 fullerene; SWCNT; peapod; energetics; electronic band structure

Abstract:The structures and electronic properties of nanoscale "peapods," i.e., C-50 fullerenes inside single-walled carbon nanotubes (SWCNTs), were computationally investigated by density functional theory (DFT). Both zigzag and armchair SWCNTs with diameters larger than 1.17 nm can encapsulate C-50 fullerenes exothermically. Among the SWCNTs considered, (9,9) and (16,0) SWCNTs are the best sheaths for both D-3 and D-5h isomers Of C-50, corresponding to 0.32-0.34 nm tube-C50 distances. The orientation Of C-50 inside nanotubes also affects the insertion energies, which depend on the actual tube-fullerene distances. The insertion of D-3 and D-5h isomers Of C-50 is somewhat selective; the less stable D5h isomer can be encapsulated more favorably inside SWCNTs at same tube-C-50 spacing. Because of the weak tube-C-50 interaction, the geometric and electronic structures of the peapods do not change greatly for the most stable configurations, but the selectivity in the interwall spacing and isomer encapsulation can be useful in separating various carbon fullerenes and their isomers. (c) 2007 Wiley Periodicals, Inc.