Research paperComputational DFTComputational AimdComputed PhononComputed RamanTheoreticalTwo New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon StructuresN. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar, F. M. Peeters et al.arXiv preprint·2024·10.1016/j.commatsci.2024.113022·arXiv:2401.11843AbstractUsing evolutionary crystal structure prediction (USPEX) and density-functional calculations, the study identifies a novel COF-66 member, crystalline 2D oxocarbon C₆O6, and examines the broader X₆Y₆ family including 2D C₆N6, 6O6, 6N6, and 3D C₆B6. The work reports optimized structures, electronic band gaps at PBE/HSE06 and with SOC, phonon stability, ab-initio molecular dynamics stability at room temperature, and calculated Raman spectra and selected structural descriptors.Read more
DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predicted by USPEX and post-processed with hybrid DFT.4 characterizations8 properties3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
DFT-optimized 2D C₆N₆ COF-66 member used for electronic, phonon, and Raman calculations.4 characterizations6 properties3 figuresSimulated Supercell DftC₆N₆Studied MaterialExpand
DFT-optimized 2D boroxine 6O₆ structure used as a benchmark COF-66 member.4 characterizations4 properties3 figuresSimulated Supercell DftB₆O₆Studied MaterialExpand
DFT-optimized 2D 6N₆ structure; SOC effects were evaluated for the electronic structure.4 characterizations6 properties3 figuresSimulated Supercell DftB₆N₆Studied MaterialExpand
Predicted porous 3D C₆B₆ structure obtained by substitutions and DFT minimization.3 characterizations4 properties3 figuresSimulated Supercell DftC₆B₆Studied MaterialExpand
Reference a-GMO structure discussed for comparison with the COF-66 family.3 characterizations1 property3 figuresSimulated Supercell DftC₂O₂Studied MaterialExpand
Reference b-GMO structure discussed for comparison with the COF-66 family.4 characterizations3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononComputed RamanTheoreticalTwo New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon StructuresN. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar, F. M. Peeters et al.arXiv preprint·2024·10.1016/j.commatsci.2024.113022·arXiv:2401.11843AbstractUsing evolutionary crystal structure prediction (USPEX) and density-functional calculations, the study identifies a novel COF-66 member, crystalline 2D oxocarbon C₆O6, and examines the broader X₆Y₆ family including 2D C₆N6, 6O6, 6N6, and 3D C₆B6. The work reports optimized structures, electronic band gaps at PBE/HSE06 and with SOC, phonon stability, ab-initio molecular dynamics stability at room temperature, and calculated Raman spectra and selected structural descriptors.Read more
DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predicted by USPEX and post-processed with hybrid DFT.4 characterizations8 properties3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
DFT-optimized 2D C₆N₆ COF-66 member used for electronic, phonon, and Raman calculations.4 characterizations6 properties3 figuresSimulated Supercell DftC₆N₆Studied MaterialExpand
DFT-optimized 2D boroxine 6O₆ structure used as a benchmark COF-66 member.4 characterizations4 properties3 figuresSimulated Supercell DftB₆O₆Studied MaterialExpand
DFT-optimized 2D 6N₆ structure; SOC effects were evaluated for the electronic structure.4 characterizations6 properties3 figuresSimulated Supercell DftB₆N₆Studied MaterialExpand
Predicted porous 3D C₆B₆ structure obtained by substitutions and DFT minimization.3 characterizations4 properties3 figuresSimulated Supercell DftC₆B₆Studied MaterialExpand
Reference a-GMO structure discussed for comparison with the COF-66 family.3 characterizations1 property3 figuresSimulated Supercell DftC₂O₂Studied MaterialExpand
Reference b-GMO structure discussed for comparison with the COF-66 family.4 characterizations3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononComputed RamanTheoreticalTwo New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon StructuresN. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar, F. M. Peeters et al.arXiv preprint·2024·10.1016/j.commatsci.2024.113022·arXiv:2401.11843AbstractUsing evolutionary crystal structure prediction (USPEX) and density-functional calculations, the study identifies a novel COF-66 member, crystalline 2D oxocarbon C₆O6, and examines the broader X₆Y₆ family including 2D C₆N6, 6O6, 6N6, and 3D C₆B6. The work reports optimized structures, electronic band gaps at PBE/HSE06 and with SOC, phonon stability, ab-initio molecular dynamics stability at room temperature, and calculated Raman spectra and selected structural descriptors.Read more
DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predicted by USPEX and post-processed with hybrid DFT.4 characterizations8 properties3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
DFT-optimized 2D C₆N₆ COF-66 member used for electronic, phonon, and Raman calculations.4 characterizations6 properties3 figuresSimulated Supercell DftC₆N₆Studied MaterialExpand
DFT-optimized 2D boroxine 6O₆ structure used as a benchmark COF-66 member.4 characterizations4 properties3 figuresSimulated Supercell DftB₆O₆Studied MaterialExpand
DFT-optimized 2D 6N₆ structure; SOC effects were evaluated for the electronic structure.4 characterizations6 properties3 figuresSimulated Supercell DftB₆N₆Studied MaterialExpand
Predicted porous 3D C₆B₆ structure obtained by substitutions and DFT minimization.3 characterizations4 properties3 figuresSimulated Supercell DftC₆B₆Studied MaterialExpand
Reference a-GMO structure discussed for comparison with the COF-66 family.3 characterizations1 property3 figuresSimulated Supercell DftC₂O₂Studied MaterialExpand
Reference b-GMO structure discussed for comparison with the COF-66 family.4 characterizations3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononComputed RamanTheoreticalTwo New Members of the Covalent Organic Frameworks Family: Crystalline 2D-Oxocarbon and 3D-Borocarbon StructuresN. Hassani, A. Movafegh-Ghadirli, Z. Mahdavifar, F. M. Peeters et al.arXiv preprint·2024·10.1016/j.commatsci.2024.113022·arXiv:2401.11843AbstractUsing evolutionary crystal structure prediction (USPEX) and density-functional calculations, the study identifies a novel COF-66 member, crystalline 2D oxocarbon C₆O6, and examines the broader X₆Y₆ family including 2D C₆N6, 6O6, 6N6, and 3D C₆B6. The work reports optimized structures, electronic band gaps at PBE/HSE06 and with SOC, phonon stability, ab-initio molecular dynamics stability at room temperature, and calculated Raman spectra and selected structural descriptors.Read more
DFT-optimized crystalline 2D oxocarbon C₆O₆ structure predicted by USPEX and post-processed with hybrid DFT.4 characterizations8 properties3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand
DFT-optimized 2D C₆N₆ COF-66 member used for electronic, phonon, and Raman calculations.4 characterizations6 properties3 figuresSimulated Supercell DftC₆N₆Studied MaterialExpand
DFT-optimized 2D boroxine 6O₆ structure used as a benchmark COF-66 member.4 characterizations4 properties3 figuresSimulated Supercell DftB₆O₆Studied MaterialExpand
DFT-optimized 2D 6N₆ structure; SOC effects were evaluated for the electronic structure.4 characterizations6 properties3 figuresSimulated Supercell DftB₆N₆Studied MaterialExpand
Predicted porous 3D C₆B₆ structure obtained by substitutions and DFT minimization.3 characterizations4 properties3 figuresSimulated Supercell DftC₆B₆Studied MaterialExpand
Reference a-GMO structure discussed for comparison with the COF-66 family.3 characterizations1 property3 figuresSimulated Supercell DftC₂O₂Studied MaterialExpand
Reference b-GMO structure discussed for comparison with the COF-66 family.4 characterizations3 figuresSimulated Supercell DftC₆O₆Studied MaterialExpand