Published February 14, 2013 | Version v1
Journal article Metadata-only

The structural and optical properties of the CpTMC60 (TM = Sc-Fe) sandwich cluster

Creators

  • 1. Key Laboratory of Advanced Transducers and Intelligent Control System, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024 (China)
  • 2. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024 (China)
  • 3. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China)

Description

Using density functional theory and time-dependent density functional theory, we performed theoretical investigations on the structural and optical properties of the CpTMC60 (TM = Sc-Fe) sandwich cluster. The calculated results show that, in the ground-state clusters, the coordination manner of C60 is different. For CpScC60, CpTiC60, CpVC60 and CpCrC60, C60 serves as an η6 ligand, while it is used as an η5 ligand in CpMnC60 and CpFeC60. Such a structure transition is caused by bond variation. Furthermore, the optical properties of CpScC60, CpVC60 and CpMnC60 were investigated. The results show that these systems could exhibit high absorption capacities in ultraviolet, visible or near-infrared regions.

Availability note (English)

Available from http://dx.doi.org/10.1088/0953-4075/46/3/035101

Additional details

Identifiers

DOI
10.1088/0953-4075/46/3/035101;

Publishing Information

Journal Title
Journal of Physics. B, Atomic, Molecular and Optical Physics
Journal Volume
46
Journal Issue
3
Journal Page Range
[7 p.]
ISSN
0953-4075
CODEN
JPAPEH

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
44037977
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ABSORPTION; CAPACITY; DENSITY FUNCTIONAL METHOD; FULLERENES; GROUND STATES; IRON COMPOUNDS; LAYERS; LIGANDS; OPTICAL PROPERTIES; SCANDIUM COMPOUNDS; TIME DEPENDENCE; ULTRAVIOLET RADIATION
Descriptors DEC
CALCULATION METHODS; CARBON; ELECTROMAGNETIC RADIATION; ELEMENTS; ENERGY LEVELS; NONMETALS; PHYSICAL PROPERTIES; RADIATIONS; SORPTION; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS