skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on June 25, 2019

Title: The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations

The stability, electronic structure, and optical properties of six boron-nitride diamondoids are systematically studied with state-of-the-art computational methods and compared with diamondoids.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [2] ; ORCiD logo [1]
  1. 201 East 24th Street, Austin, USA
  2. Department of Physics, University of Illinois at Chicago, Chicago, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231; FG02-06ER46286; SC0017824
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 28; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1459224

Gao, Weiwei, Hung, Linda, Ogut, Serdar, and Chelikowsky, James R. The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations. United Kingdom: N. p., Web. doi:10.1039/C8CP02377H.
Gao, Weiwei, Hung, Linda, Ogut, Serdar, & Chelikowsky, James R. The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations. United Kingdom. doi:10.1039/C8CP02377H.
Gao, Weiwei, Hung, Linda, Ogut, Serdar, and Chelikowsky, James R. 2018. "The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations". United Kingdom. doi:10.1039/C8CP02377H.
@article{osti_1459224,
title = {The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations},
author = {Gao, Weiwei and Hung, Linda and Ogut, Serdar and Chelikowsky, James R.},
abstractNote = {The stability, electronic structure, and optical properties of six boron-nitride diamondoids are systematically studied with state-of-the-art computational methods and compared with diamondoids.},
doi = {10.1039/C8CP02377H},
journal = {Physical Chemistry Chemical Physics},
number = 28,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865