Attracted by Long-Range Electron Correlation: Adenine on Graphite

Ortmann, Frank; Schmidt, Wolf Gero; Bechstedt, F.

doi:10.1103/physrevlett.95.186101

Cited by 289 publications

(273 citation statements)

References 27 publications

Supporting

Mentioning

238

Contrasting

Order By: Relevance

“…We also tried f 42 ͑r͒ and f 81 ͑r͒ in place of f 32 ͑r͒, with f 81 ͑r͒ being the damping function used by Ortmann et al, 37,38 and found that the results for U͑d͒ are almost indistinguishable from those obtained by using f 32 ͑r͒. The vdW interactions vdW ͑r͒ corresponding to f 42 ͑r͒ and f 81 ͑r͒ vanish at r = 0 and are different from that for f 32 ͑r͒ in the short range, but this difference is minimal in the physically relevant range, r Ͼ r CC = 1.42 Å, where r CC is the C-C bond length in the layer.…”

Section: Resultsmentioning

confidence: 99%

“…This interpolation scheme was similar to that used by Pacheco and Ramalho 59 and Hasegawa et al 60 in their calculations of the intermolecular potential in C 60 solids. We have no such difficulty in using the GGA calculations, and this is probably the reason why Ortmann et al 37,38 did not use the LDA result in their semiempirical approach but concentrated only on the GGAbased method ͑i.e., GGA+ vdW͒. The modification of f damp ͑r͒ in Eq.…”

Section: Semiempirical Methodsmentioning

confidence: 99%

“…The theoretical and practical limitations of DFT calculations and the ad hoc nature of empirical methods have led to the third method as a compromise between the two, and several attempts have been made for graphite and other systems. 24,[31][32][33][34][35][36][37][38] In this semiempirical method, results of ab initio DFT calculations are supplemented with an empirical atom-atom vdW interaction modified by a damping function. This modification is intended to correct for the r −6 singular behavior at short distances and, though not necessarily accepted commonly, to take care of the possible situation that the vdW interaction at short and intermediate distances is already taken into account to some extent in the DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Energetics of interlayer binding in graphite: The semiempirical approach revisited

2007

View full text Add to dashboard Cite

We have developed a semiempirical method to obtain interlayer binding energy of graphite in the previous work ͓M. Hasegawa and K. Nishidate, Phys. Rev. B 70, 205431 ͑2004͔͒. In the present paper, we revisit this approach and develop an improved method, in which ab initio calculations based on the density functional theory ͑DFT͒ are also corrected through an empirical atom-atom van der Waals ͑vdW͒ interaction. The local density approximation ͑LDA͒ and generalized gradient approximation ͑GGA͒ are used in the DFT calculations. The parametrized damping function introduced to modify the asymptotic atom-atom vdW interaction is more flexible than the previous ones and covers a wider range of possibility in correcting for the approximate DFT calculations. The damping function is determined empirically by imposing the condition that the experimental interlayer spacing, in-plane lattice constant, and c-axis elastic constant are reproduced. We also require consistency between the LDA-and GGA-based methods ͑LDA+ vdW, GGA+ vdW͒ as the theoretically motivated necessary condition. The interlayer binding energy obtained by this method is 60.4 meV/atom at T = 0 K. The result of ϳ54 meV/atom at room temperature corrected by the thermal effect is consistent with the most recent experiment, 52± 5 eV/atom ͓R. Zacharia et al., Phys. Rev. B 69, 155406 ͑2004͔͒. The atom-atom vdW interaction obtained by the present semiempirical method favorably corrects for the overbinding and underbinding nature of the LDA and GGA, respectively, in the in-plane energetics of graphite. That interaction also provides a useful starting point for the studies of energetics of other graphitic systems such as fullerenes and carbon nanotubes.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Semiempirical Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Energetics of interlayer binding in graphite: The semiempirical approach revisited

2007

View full text Add to dashboard Cite

show abstract

“…44. Dispersion corrected DFT [45][46][47][48][49] (DFT-D) was among the most popular schemes to incorporate the van der Waals interaction into density functional theory before the emergence of the parameter-free van der Waals density functional 50-52 (vdW-DF) method, which accounts for van der Waals interactions using a correlation term that is a non-local functional of electron density. The vdW-DF method was used to calculate adsorption of Alq 3 molecules on non-magnetic metal surfaces such as Al (Ref.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces

Wang

Han

et al. 2012

Phys. Rev. B

View full text Add to dashboard Cite

We studied the adsorption of tris(8-hydroxyquinoline)aluminum (Alq3) molecules on cobalt surfaces using density functional theory with the generalized gradient approximation. The van der Waals interaction between Alq3 molecules and cobalt surfaces was included by the dispersion correction. Magnetization of Alq3 molecules, adsorption energies and bonding energies were obtained for smooth and defective surfaces and for various molecule-surface configurations. Electronic structures were analyzed for states that are relatively stable. We found that both the permanent electric dipole of Alq3 molecules and charge redistribution near the interface contribute to the interface dipole, and the interface dipole due to charge redistribution is important to determine work function of a Co/Alq3 surface. Our calculated energy level alignment at interfaces is consistent with experimental observations.

show abstract

“…The details of the interaction of DNA with CNTs have not yet been fully understood, though it is generally assumed to be mediated by the π-electron networks of the base parts of DNA and the graphene-like surface of CNTs [2,9,10]. It is therefore desirable to obtain a better understanding of the binding mechanism, and the relative strength of base-CNT binding as it is indicated experimentally from sequence-dependent interactions of DNA with CNTs [3,4].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

et al. 2008

View full text Add to dashboard Cite

We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5,0) metallic CNT possessing one of the smallest diameters possible. Compared to CNTs with large diameters, the physisorption energy is found to be reduced in the high-curvature case. The base molecules exhibit significantly different interaction strengths, and the calculated binding energies follow the hierarchy G > A > T > C > U, which appears to be independent of the tube curvature. The stabilizing factor in the interaction between the base molecule and CNT is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study provides an improved understanding of the role of the base sequence in deoxyribonucleic acid (DNA) or ribonucleic acid (RNA) on their interactions with carbon nanotubes of varying diameters.

show abstract

Attracted by Long-Range Electron Correlation: Adenine on Graphite

Cited by 289 publications

References 27 publications

Energetics of interlayer binding in graphite: The semiempirical approach revisited

Energetics of interlayer binding in graphite: The semiempirical approach revisited

Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Contact Info

Product

Resources

About