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Title: Structure and electronic properties of rare earth DOBDC metal–organic-frameworks

Abstract

Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Nanoscale Sciences Department, Sandia National Laboratories, Albuquerque, USA
  2. Material, Physical, and Chemical Sciences, Sandia National Laboratories, Albuquerque, USA
  3. Geochemistry Department, Sandia National Laboratories, Albuquerque, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1570052
Grant/Contract Number:  
UNCAGE-ME Energy Frontier Research Center (EFRC) A; #DE-SC0012577; NA0003525
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 41; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Vogel, Dayton J., Sava Gallis, Dorina F., Nenoff, Tina M., and Rimsza, Jessica M. Structure and electronic properties of rare earth DOBDC metal–organic-frameworks. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP04038B.
Vogel, Dayton J., Sava Gallis, Dorina F., Nenoff, Tina M., & Rimsza, Jessica M. Structure and electronic properties of rare earth DOBDC metal–organic-frameworks. United Kingdom. doi:10.1039/C9CP04038B.
Vogel, Dayton J., Sava Gallis, Dorina F., Nenoff, Tina M., and Rimsza, Jessica M. Thu . "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks". United Kingdom. doi:10.1039/C9CP04038B.
@article{osti_1570052,
title = {Structure and electronic properties of rare earth DOBDC metal–organic-frameworks},
author = {Vogel, Dayton J. and Sava Gallis, Dorina F. and Nenoff, Tina M. and Rimsza, Jessica M.},
abstractNote = {Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.},
doi = {10.1039/C9CP04038B},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 41,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {10}
}

Journal Article:
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