Electronic Structure and Vibrational Spectra of C2B10-Based Clusters and Films

Authors

Kyungwha Park, Georgetown UniversityFollow
Mark R. Pederson, U. S. Naval Research Laboratory, Washington, D. C.Follow
L. L. Boyer, U. S. Naval Research Laboratory, Washington, D. C.
Wai-Ning Mei, University of Nebraska at OmahaFollow
Renat F. Sabirianov, University of Nebraska at OmahaFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Satya Silendra Bulusu, University of Nebraska-Lincoln
Seamus Curran, New Mexico State University-Las CrucesFollow
James Dewald, New Mexico State University-Las Cruces
Ellen E. Day, University of Nebraska-Lincoln
Shireen Adenwalla, University of Nebraska-LincolnFollow
Manuel Diaz, University of Nebraska-Lincoln
Luis G. Rosa, University of Nebraska-LincolnFollow
Peter Dowben, University of Nebraska - LincolnFollow

Document Type

Article

Publication Date

1-2006

Publication Title

Physical Review B

Volume

73

Issue

3

Abstract

The electronic structure, total energy, and vibrational properties of C₂B₁₀H₁₂ (carborane)molecules and C₂B₁₀ clusters formed when the hydrogen atoms are removed from carborane molecules are studied using density functional methods and a semiempirical model. Computed vibrational spectra for carborane molecules are shown to be in close agreement with previously published measured spectra taken on carborane solids. Semiconducting boron carbide films are prepared by removing hydrogen from the three polytypes of C₂B₁₀H₁₂ deposited on various surfaces. Results from x-ray and Raman scattering measurements on these films are reported. Eleven vibrationally stable structures for C₂B₁₀ clusters are described and their energies and highest occupied and lowest unoccupied molecular orbital gaps tabulated. Calculated Raman and infrared spectra are reported for the six lowest-energy clusters. Good agreement with the experimental Raman spectra is achieved from theoretical spectra computed using a Boltzmann distribution of the six lowest-energy free clusters. The agreement is further improved if the computed frequencies are scaled by a factor of 0.94, a descrepancy which could easily arise from comparing results of two different systems: zero-temperature free clusters and roomtemperature films. Calculated energies for removal of hydrogen pairs from carborane molecules are reported.

Comments

Published in Physical Review B 73, 035109 (2006) (9 pages). URL: http://link.aps.org/abstract/PRB/v73/e035109

DOI:10.1103/PhysRevB.73.035109 Copyright 2006 American Physical Society. Used by permission.

Recommended Citation

Park, Kyungwha; Pederson, Mark R.; Boyer, L. L.; Mei, Wai-Ning; Sabirianov, Renat F.; Zeng, Xiao Cheng; Bulusu, Satya Silendra; Curran, Seamus; Dewald, James; Day, Ellen E.; Adenwalla, Shireen; Diaz, Manuel; Rosa, Luis G.; and Dowben, Peter, "Electronic Structure and Vibrational Spectra of C2B10-Based Clusters and Films" (2006). Physics Faculty Publications. 29.
https://digitalcommons.unomaha.edu/physicsfacpub/29