Enhanced Energetic Stability and Optical Activity of Symmetry-Reduced C60

PDF Version Also Available for Download.

Description

Since its discovery in 1985, the celebrated geodesic cage structure of the C{sub 60} molecule has been recognized: a truncated icosahedron in which all sixty vertices are equivalent and has the full I{sub h} symmetry, making it thus far the most spherical of all known molecules. Inherent in this high symmetry is an intricate network of electron-phonon coupling, evident in phonon progressions and vibronic peak broadening, and resulting in structural distortions of neutral C{sub 60} in the presence of solvent. Within the I{sub h} symmetry group of this molecule, of the forty-six distinct vibrational frequencies only ten are Raman-active and ... continued below

Physical Description

6 p. (0.3 MB)

Creation Information

Manaa, M R January 24, 2006.

Context

This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Author

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Description

Since its discovery in 1985, the celebrated geodesic cage structure of the C{sub 60} molecule has been recognized: a truncated icosahedron in which all sixty vertices are equivalent and has the full I{sub h} symmetry, making it thus far the most spherical of all known molecules. Inherent in this high symmetry is an intricate network of electron-phonon coupling, evident in phonon progressions and vibronic peak broadening, and resulting in structural distortions of neutral C{sub 60} in the presence of solvent. Within the I{sub h} symmetry group of this molecule, of the forty-six distinct vibrational frequencies only ten are Raman-active and four are IR-active (in the first order), while the remaining 32 modes are optically silent. Symmetry-reduced structures of C{sub 60} would activate some of these silent modes, which could then be amenable to experimental verification such as in resonance Raman scattering. Here, quantum chemical calculations within density functional theory establish for the first times (1) lower-symmetry, energetically more stable structures for C{sub 60}, the lowest of which is of D{sub 3d} symmetry, and with a new assignment of the ground state as the {sup 1}A{sub 1g} state, (2) the activation of some IR and Raman I{sub h} silent modes: the IR H{sub u} mode around 540 cm{sup -1} and G{sub u} band at 1465 cm{sup -1}, and the Raman G{sub g} mode around 1530 cm{sup -1}.

Physical Description

6 p. (0.3 MB)

Notes

PDF-file: 6 pages; size: 0.3 Mbytes

Source

  • Journal Name: Chemical Physics Letters, vol. 424, no. 1-3, June 12, 2006, pp. 139-141

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

  • Report No.: UCRL-JRNL-218407
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 894005
  • Archival Resource Key: ark:/67531/metadc879732

Collections

This article is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this article?

When

Dates and time periods associated with this article.

Creation Date

  • January 24, 2006

Added to The UNT Digital Library

  • Sept. 22, 2016, 2:13 a.m.

Description Last Updated

  • April 13, 2017, 6:21 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 1

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Manaa, M R. Enhanced Energetic Stability and Optical Activity of Symmetry-Reduced C60, article, January 24, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc879732/: accessed October 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.