Published September 2009 | Version v1
Journal article Metadata-only

Can the Fullerene C80 Encage the Tetrahedral Td–N4? A Density Functional Study

Creators

  • 1. College of Science, Hohai University, Nanjing 210098 (China)
  • 2. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)

Description

The generalized gradient approximation based on density functional theory is used to study the structural, electronic and magnetic properties of the endohedral complex of C80 with tetrahedral Td–N4. The most unstable Ih—C80 can most effectively stabilize the N4 molecule, similar to the case of Ih–N4-C60 [Structural Chemistry 16 (2005) 567]. It is worth noting that the cage becomes nonmagnetic due to the encaging of N4

Availability note (English)

Available from http://dx.doi.org/10.1088/0256-307X/26/9/096101

Additional details

Identifiers

DOI
10.1088/0256-307X/26/9/096101;

Publishing Information

Journal Title
Chinese Physics Letters
Journal Volume
26
Journal Issue
9
Journal Page Range
[3 p.]
ISSN
0256-307X
CODEN
CPLEEU

INIS

Country of Publication
China
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
45000797
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
APPROXIMATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FULLERENES; MAGNETIC PROPERTIES; MOLECULAR CLUSTERS; MOLECULAR STRUCTURE; MOLECULES
Descriptors DEC
CALCULATION METHODS; CARBON; ELEMENTS; NONMETALS; PHYSICAL PROPERTIES; VARIATIONAL METHODS