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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science


Calculation of hydrogen physisorption affinity to graphene species with ab-intio and density-functional methods

DC Field Value Language Park, Noejung ko Lim, Scokho ko Kim, Gyubong ko Jhi, Seung-Hoon ko 2014-11-11T00:16:07Z - 2014-11-10 ko 2008-08 -
dc.identifier.citation JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.53, no.2, pp.691 - 694 ko
dc.identifier.issn 0374-4884 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.abstract The physisorption strength of molecular hydrogen to graphene structures is investigated with the density-functional theory (DFT), the Møller-Plesset second-order perturbation and the coupled-cluster singles and doubles with perturbative triples correction (CCSD(T)). While the DFT with the generalized gradient approximation largely fails to describe the binding energetics, the local density approximation (LDA) qualitatively captures the overall binding features of the van der Waals interactions. Our calculations of H2 binding to large graphene species show that the DFT with the LDA somewhat consistently overestimates the binding energy by about 30 % and underestimates the binding distance by about 9 % compared to more accurate and more highly correlated methods like the CCSD(T). However, for small graphene systems, the DFT and more highly correlated methods exhibit a substantial discrepancy, which can be attributed to the non-negligible self-interaction errors in the DFT. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher KOREAN PHYSICAL SOC ko
dc.subject Ab-initio method ko
dc.subject Graphene ko
dc.subject Hydrogen storage ko
dc.title Calculation of hydrogen physisorption affinity to graphene species with ab-intio and density-functional methods ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-50949087038 ko
dc.identifier.wosid 000258481300035 ko
dc.type.rims ART ko
dc.description.wostc 1 *
dc.description.scopustc 1 * 2015-05-06 * 2014-11-10 *
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