Theory of local electronic properties and finite-size effects in nanoscale open chains

Souza, André M. C.; Herrmann, Hans J.

doi:10.1103/physrevb.77.085416

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…Among carbon materials, linear carbon chains (C n ), consisting of n carbon atoms bonded with sp 1 hybridization (see Figure 1(a)), have recently attracted much attention owing to their unique electronic properties [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]. Note that C n may be considered for hydrogen storage applications due to their one-dimensional (1D) structures and the feasibility of synthesis of C n and their derivatives [21][22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

Seenithurai

Chai

2017

Sci Rep

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Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static correlation effects. To meet the challenge, we study these properties using our newly developed thermally-assisted-occupation density functional theory (TAO-DFT), a very efficient electronic structure method for the study of large systems with strong static correlation effects. Owing to the alteration of the reactivity of Cn and Li2Cn with n, odd-even oscillations in their electronic properties are found. In contrast to Cn, the binding energies of H2 molecules on Li2Cn are in (or close to) the ideal binding energy range (about 20 to 40 kJ/mol per H2). In addition, the H2 gravimetric storage capacities of Li2Cn are in the range of 10.7 to 17.9 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li2Cn can be high-capacity hydrogen storage materials that can uptake and release hydrogen at temperatures well above the easily achieved temperature of liquid nitrogen.

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