Tight-binding study of hydrogen on the C(111), C(100), and C(110) diamond surfaces

Bn, Davidson; Pickett, W. E.

doi:10.1103/physrevb.49.11253

Cited by 113 publications

(52 citation statements)

References 46 publications

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“…For example, we find that the average bond distance in the surface chains is 1.44Å and that the change in bond length between the second and third layer is 6%; the corresponding values reported in Ref. [17] are 1.48Å and 6%, whereas those of Ref.…”

mentioning

confidence: 72%

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Large Scale Quantum Simulations:C60Impacts on a Semiconducting Surface

Galli¹,

Mauri²

1994

Phys. Rev. Lett.

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confidence: 72%

“…However our calculation seems to overestimate the dimerization of the surface chains (4% versus 0.2% in Ref. [17] and 1.4% in Ref. [18]).…”

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confidence: 85%

Large Scale Quantum Simulations:C60Impacts on a Semiconducting Surface

Galli¹,

Mauri²

1994

Phys. Rev. Lett.

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“…The DITI'calculations were preformed using MSI density functional code, DMo1 [46], with Becke-1988 [47] gradientconected exchange and Perdew-Wang [48] gradient-corrected correlation functional. The TB region was handled by a two-center orthogonal tight binding parameterization [49][50][51] for hydrocarbons, as implemented in the OXON code [52]. Our approach of combining quantum mechanical calculations with less accurate semi-empirical methods is similar to the scheme pioneered by Frenklach et al [53].…”

Section: CC Battaile Et Almentioning

confidence: 99%

Etching effects during the chemical vapor deposition of (100) diamond

Battaile

Srolovitz

Oleinik

et al. 1999

The Journal of Chemical Physics

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Sandia NationalLaboratories Albuquerque+ NM 87185Under botb static and common MAS conditions (< 15 kHz) the question of residual X-Y heteronuclear decoupling can become a complicating factor in the analysis of various Nh4R results. In our -lab the impact of 31P-nNa dipolar coupling on the observed 2%a Mz relaxation for a series of sodium phosphate glasses was recently investigated by employing continuos wave 31Pdecoupling during the entire pulse sequence. Initially these efforts were complicate by the inability to provide a gating pulse during the data acquisition using the standard Bruker nomenclature, go=2, for the acquisition loop. A pulse sequence to overcome these restrictions is given below. Our AMX400 instrument is configured with a 3 channelM CI, but utilizes a linear AMT amplifier on the 3rdchannel (requiring gating pulse via the C4program call during the entire time it is on). Tbe standard acquisition loop has been replaced by direct w% and aq commands for data acquisition. Unlike the go=2 statement which does not allow a C4gating command to be include~these individual acquisition commands can all include distinct C4 gating.

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“…The scaling functions for SS σ , and S P σ are taken from the work by Davidson and Pickett [25]. This function reproduces the DFT dependence of occupied eigenlevels versus C-H bond length in methane.…”

Section: Hydrogen and C-h Bond Parametersmentioning

confidence: 99%

A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation

Areshkin

Shenderova

Schall

et al. 2004

J. Phys.: Condens. Matter

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A self-consistent environment-dependent (SC-ED) tight binding (TB) method for hydrocarbons that was developed for quantum transport simulations is presented. The method builds on a non-self-consistent environment-dependent TB model for carbon (Tang et al 1996 Phys. Rev. B 53 979) with parameters added to describe hydrocarbon bonds and to account for self-consistent charge transfer. The SC-EDTB model assumes an orthogonal basis set. Orthogonality is a key element for adapting the SC-EDTB scheme to transport problems because it substantially increases the efficiency of the NewtonRaphson algorithm used to accelerate self-consistency convergence under nonequilibrium conditions. Compared to most existing TB schemes the SC-EDTB scheme is distinctive in two respects. First, self-consistency is added through the exact evaluation of Hartree and linear expansion of exchange integrals. All Hamiltonian elements belonging to the same atom are affected by charge transfer, not just the diagonal elements. The second distinction is the choice of SC-EDTB parameters; they were fitted to Mulliken populations and eigenvalue spectra rather than energies or elastic properties. The former are directly related to the conductivity and potential profile, which are essential for transport simulation. No two-centre repulsive term parametrization was performed. The functionality of the method is exemplified by computing I -V curves, nonequilibrium potential profiles and current density for a resonant tunnelling device.

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Tight-binding study of hydrogen on the C(111), C(100), and C(110) diamond surfaces

Cited by 113 publications

References 46 publications

Large Scale Quantum Simulations:C60Impacts on a Semiconducting Surface

Large Scale Quantum Simulations:C60Impacts on a Semiconducting Surface

Etching effects during the chemical vapor deposition of (100) diamond

A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation

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