First-principles calculations for work function and surface energy of thin lithium films

Kokko, K.; Salo, Petri; Laihia, R.; Mansikka, K.

doi:10.1016/0039-6028(95)01029-7

Cited by 54 publications

(17 citation statements)

References 14 publications

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“…The current LDA pseudopotential calculations agree in general with reported ones [21,28,[32][33][34]. We note that our LDA values are all higher than PBE ones, in agreement with the jellium model prediction [30] and with real metals results [25].…”

Section: Resultssupporting

confidence: 92%

Surface energies of simple metals from slabs: Comparison of exchange‐correlation density functionals

Fiolhais¹,

Almeida²

2004

Int J of Quantum Chemistry

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Surface energies of some simple metals (Be, Al, Mg, Li, and Na) were calculated within density functional theory. Various approximations for the exchange and correlation were tested: local density approximation (LDA), generalized gradient approximations (GGA), and meta-generalized gradient approximation (MGGA). We used the Crystal98 code to calculate slabs with one to 10 layers using both all-electron and pseudopotential approaches. The extraction of the surface energy from the series of slab energies was done by the linear-fitting method. Our LDA and GGA results agree reasonably well with those from other authors. The MGGA values are, in general, close to LDA and higher than GGA ones, a pattern also observed in the jellium model. They also agree reasonably well with the experimental data.

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Section: Resultssupporting

confidence: 92%

Surface energies of simple metals from slabs: Comparison of exchange‐correlation density functionals

Fiolhais¹,

Almeida²

2004

Int J of Quantum Chemistry

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“…The calculated workfunction for ideal Li ͑110͒ is 3.0 eV, 10%-20% lower than earlier calculations. 49,50,59 With adsorbed H, in the assumed geometry, the work function increases to 6.0 eV.…”

Section: Results Obtained Using Slab Supercellmentioning

confidence: 99%

“…This system has been studied by several authors both by experiment [44][45][46] and by simulation. [47][48][49][50][51][52][53][54] The experiments indicate that at low temperatures ͑T Շ 160 K͒ the clean Li ͑110͒ surface has no reconstruction and negligible relaxation. Sprunger and Plummer 44 showed at T = 160 K, atomic H chemisorbs to form a "surface hydride."…”

Section: Example System-li (110) With and Without Adsorbed Hmentioning

confidence: 94%

Method for calculating electronic structures near surfaces of semi-infinite crystals

Abraham

Holzwarth

2006

Phys. Rev. B

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We present a stable scheme to calculate continum and bound electronic states in the vicinity of a surface of a semi-infinite crystal within the framework of density functional theory. The method is designed for solution of the Kohn-Sham equations in a pseudpotential formulation, including both local and separable nonlocal contributions. The method is based on the Numerov integration algorithm and uses singular value decomposition to control the exponentially growing contributions. The method has been successfully tested on the Li ͑110͒ surface with and without adsorbed H. For this model system, we are able to locate the energies of H-induced surface states relative to the corresponding energies of bulk continum states. Results encourage further development.

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“…Li(110) was chosen as the Li metal surface, because it is the most stable among low index crystal planes. 48 Previous DFT calculations indicated Li(100), Li(110), and Li(111) surfaces behave the same in the adsorption with an ionic-liquid crystal. 49 The Li(110) surface was modeled using a five-layer slab, with a p(5×5) unit cell in the lateral directions and a vacuum of 15 Å between slabs.…”

Section: -(Phenylthio)-hexanementioning

confidence: 97%

Reductive Lithiation in the Absence of Aromatic Electron Carriers. A Steric Effect Manifested on the Surface of Lithium Metal Leads to a Difference in Relative Reactivity Depending on Whether the Aromatic Electron Carrier Is Present or Absent

et al. 2015

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One of the most widely used methods of preparation of organolithium compounds is by the reductive lithiation of alkyl phenyl thioethers or, usually less conveniently, alkyl halides with either aromatic radical-anions of lithium or lithium metal in the presence of an aromatic electron-transfer catalyst. Here we present results showing that lithium dispersion can achieve reductive lithiation in the absence of the electron-transfer agent. This procedure is more efficient, and surprisingly, the order of reactivity of substrates is reversed depending on whether the electron-transfer agent is present or absent. For example, in the presence of a preformed radical-anion, tert-butyl phenyl sulfide cleaves significantly faster than methyl phenyl sulfide, whereas in the absence of the radical-anion, it is just the opposite. Density functional theory calculations reveal that the exothermicity of the cleavage of the C-S bond in alkyl phenyl thioethers on the lithium surface is dependent on the size of the alkyl group, the smaller the alkyl group the greater the exothermicity. The increased reactivity is attributed to the smaller steric repulsion between the alkyl group and the lithium surface. The methodology includes, but may not be limited to, the lithium dispersion reductive lithiation of phenyl thioethers, alkyl chlorides, acrolein diethyl acetal, and isochroman.

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First-principles calculations for work function and surface energy of thin lithium films

Cited by 54 publications

References 14 publications

Surface energies of simple metals from slabs: Comparison of exchange‐correlation density functionals

Surface energies of simple metals from slabs: Comparison of exchange‐correlation density functionals

Method for calculating electronic structures near surfaces of semi-infinite crystals

Reductive Lithiation in the Absence of Aromatic Electron Carriers. A Steric Effect Manifested on the Surface of Lithium Metal Leads to a Difference in Relative Reactivity Depending on Whether the Aromatic Electron Carrier Is Present or Absent

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