Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
We present a detailed periodic ab initio quantum-mechanical simulation of two recently proposed systems, namely hydrogenated porous graphene (HPG) and biphenyl carbon (BPC), using hybrid HF-DFT functionals and all-electron Gaussian-type basis sets. The equilibrium geometry, the vibrational spectrum...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/28558 |
| _version_ | 1848752569717882880 |
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| author | De La Pierre, Marco Karamanis, P. Baima, J. Orlando, R. Pouchan, C. Dovesi, R. |
| author_facet | De La Pierre, Marco Karamanis, P. Baima, J. Orlando, R. Pouchan, C. Dovesi, R. |
| author_sort | De La Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We present a detailed periodic ab initio quantum-mechanical simulation of two recently proposed systems, namely hydrogenated porous graphene (HPG) and biphenyl carbon (BPC), using hybrid HF-DFT functionals and all-electron Gaussian-type basis sets. The equilibrium geometry, the vibrational spectrum (including IR intensities), the full set of components of the polarizability and hyperpolarizability tensors are provided, the latter evaluated through a coupled-perturbed KS/HF scheme. IR and Raman spectra for the two systems are quite different, and differ also from graphene, thus permitting their experimental identification. It is then shown that small defects inserted into the graphene sheet lead to finite values for the in-plane components of the static (hyper) polarizability tensors, spanning a relatively large range of values. By dehydrogenation of porous graphene into biphenyl carbon, a noteworthy enhancement of the nonlinear optical properties through the static second dipole hyperpolarizability can be achieved. Vibrational contributions to the polarizability are negligible for both systems. |
| first_indexed | 2025-11-14T08:10:43Z |
| format | Journal Article |
| id | curtin-20.500.11937-28558 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:10:43Z |
| publishDate | 2013 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-285582017-09-13T15:20:31Z Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases De La Pierre, Marco Karamanis, P. Baima, J. Orlando, R. Pouchan, C. Dovesi, R. We present a detailed periodic ab initio quantum-mechanical simulation of two recently proposed systems, namely hydrogenated porous graphene (HPG) and biphenyl carbon (BPC), using hybrid HF-DFT functionals and all-electron Gaussian-type basis sets. The equilibrium geometry, the vibrational spectrum (including IR intensities), the full set of components of the polarizability and hyperpolarizability tensors are provided, the latter evaluated through a coupled-perturbed KS/HF scheme. IR and Raman spectra for the two systems are quite different, and differ also from graphene, thus permitting their experimental identification. It is then shown that small defects inserted into the graphene sheet lead to finite values for the in-plane components of the static (hyper) polarizability tensors, spanning a relatively large range of values. By dehydrogenation of porous graphene into biphenyl carbon, a noteworthy enhancement of the nonlinear optical properties through the static second dipole hyperpolarizability can be achieved. Vibrational contributions to the polarizability are negligible for both systems. 2013 Journal Article http://hdl.handle.net/20.500.11937/28558 10.1021/jp3103436 American Chemical Society restricted |
| spellingShingle | De La Pierre, Marco Karamanis, P. Baima, J. Orlando, R. Pouchan, C. Dovesi, R. Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title | Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title_full | Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title_fullStr | Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title_full_unstemmed | Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title_short | Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases |
| title_sort | ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases |
| url | http://hdl.handle.net/20.500.11937/28558 |