DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00332530" target="_blank" >RIV/61388963:_____/09:00332530 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures

Original language description

The interaction of molecular hydrogen with carbon nanostructures is investigated within the DFT/CC correction scheme. The DFT/CC results are compared with the benchmark calculations at the CCSD(T) level of theory for benzene and naphthalene, and at the MP2 level for the more extended systems. The results for H2 adsorbed on graphene as well as single-wall carbon nanotubes (SWCNT) are presented. The DFT/CC binding energy on graphene of 5.4 kJ/mol is in good agreement with experiment (5.00+-0.05 kJ/mol). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ/mol.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

ChemPhysChem

ISSN

1439-4235

e-ISSN

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Volume of the periodical

10

Issue of the periodical within the volume

11

Country of publishing house

DE - GERMANY

Number of pages

6

Pages from-to

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UT code for WoS article

000268817800022

EID of the result in the Scopus database

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