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- Publisher Website: 10.1103/PhysRevB.82.155454
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Article: First-principles study of the stability of calcium-decorated carbon nanostructures
Title | First-principles study of the stability of calcium-decorated carbon nanostructures |
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Authors | |
Issue Date | 2010 |
Publisher | American Physical Society. The Journal's web site is located at http://journals.aps.org/prb/ |
Citation | Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 15, article no. 155454 How to Cite? |
Abstract | In view of the interest in calcium-decorated carbon nanostructures motivated by potential biotechnological and nanotechnological applications, we have carried out a systematic and thorough first-principles computational study of the energetic and structural properties of these systems. We use density-functional theory (DFT) and ab initio molecular dynamic simulations to determine minimum energy configurations, binding energy profiles and the thermodynamic stability of Ca-decorated graphene and carbon nanotubes (CNT) as function of doping concentration. In graphene, we predict the existence of an equilibrium (√3×√3) R30° commensurate CaC6monolayer that remains stable without clustering at low and room temperatures. For carbon nanotubes, we demonstrate that uniformly Ca-decorated zigzag (n≤10,0) CNT become stable against clustering at moderately large doping concentrations while Ca-coated armchair (n,n) CNT exhibit a clear thermodynamic tendency for Ca aggregation. In both Ca-doped graphene and CNT systems, we estimate large energy barriers (∼1 eV) for atomic aggregation processes, which indicates that Ca clustering in carbon nanosurfaces may be kinematically hindered. Finally, we demonstrate via comparison of DFT and Møller- Plesset second-order perturbation calculations that DFT underestimates significantly the weak interaction between a Ca dopant and a coronene molecule, and also that the Ca-coronene system is not physically comparable to Ca-doped graphene due to lack of electronic π-d orbitals hybridization near the Fermi energy level. © 2010 The American Physical Society. |
Persistent Identifier | http://hdl.handle.net/10722/262942 |
ISSN | 2014 Impact Factor: 3.736 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Cazorla, C. | - |
dc.contributor.author | Shevlin, S. A. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:53Z | - |
dc.date.available | 2018-10-08T09:28:53Z | - |
dc.date.issued | 2010 | - |
dc.identifier.citation | Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 15, article no. 155454 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262942 | - |
dc.description.abstract | In view of the interest in calcium-decorated carbon nanostructures motivated by potential biotechnological and nanotechnological applications, we have carried out a systematic and thorough first-principles computational study of the energetic and structural properties of these systems. We use density-functional theory (DFT) and ab initio molecular dynamic simulations to determine minimum energy configurations, binding energy profiles and the thermodynamic stability of Ca-decorated graphene and carbon nanotubes (CNT) as function of doping concentration. In graphene, we predict the existence of an equilibrium (√3×√3) R30° commensurate CaC6monolayer that remains stable without clustering at low and room temperatures. For carbon nanotubes, we demonstrate that uniformly Ca-decorated zigzag (n≤10,0) CNT become stable against clustering at moderately large doping concentrations while Ca-coated armchair (n,n) CNT exhibit a clear thermodynamic tendency for Ca aggregation. In both Ca-doped graphene and CNT systems, we estimate large energy barriers (∼1 eV) for atomic aggregation processes, which indicates that Ca clustering in carbon nanosurfaces may be kinematically hindered. Finally, we demonstrate via comparison of DFT and Møller- Plesset second-order perturbation calculations that DFT underestimates significantly the weak interaction between a Ca dopant and a coronene molecule, and also that the Ca-coronene system is not physically comparable to Ca-doped graphene due to lack of electronic π-d orbitals hybridization near the Fermi energy level. © 2010 The American Physical Society. | - |
dc.language | eng | - |
dc.publisher | American Physical Society. The Journal's web site is located at http://journals.aps.org/prb/ | - |
dc.relation.ispartof | Physical Review B (Condensed Matter and Materials Physics) | - |
dc.title | First-principles study of the stability of calcium-decorated carbon nanostructures | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1103/PhysRevB.82.155454 | - |
dc.identifier.scopus | eid_2-s2.0-78149279222 | - |
dc.identifier.volume | 82 | - |
dc.identifier.issue | 15 | - |
dc.identifier.spage | article no. 155454 | - |
dc.identifier.epage | article no. 155454 | - |
dc.identifier.eissn | 1550-235X | - |
dc.identifier.isi | WOS:000283575600007 | - |
dc.identifier.issnl | 1098-0121 | - |