Reactive empirical bond order

Last updated

The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force. In this model, the total potential energy of system is a sum of nearest-neighbour pair interactions which depend not only on the distance between atoms but also on their local atomic environment. A parametrized bond order function was used to describe chemical pair bonded interactions.

The early formulation and parametrization of REBO for carbon systems was done by Tersoff in 1988, [1] [2] based on works of Abell. [3] The Tersoff's model could describe single, double and triple bond energies in carbon structures such as in hydrocarbons and diamonds. A significant step was taken by Brenner in 1990. [4] [5] He extended Tersoff's potential function to radical and conjugated hydrocarbon bonds by introducing two additional terms into the bond order function.

Compared to classical first-principle and semi-empirical approaches, the REBO model is less time-consuming, since only the 1st- and 2nd-nearest-neighbour interactions were considered. This advantage of computational efficiency is especially helpful for large-scale atomic simulations (from 1000 to 1000000 atoms). [6] In recent years, the REBO model has been widely used in the studies concerning mechanical and thermal properties of carbon nanotubes. [7] [8]

Despite numerous successful applications of the first-generation REBO potential function, its several drawbacks have been reported. e.g. its form is too restrictive to simultaneously fit equilibrium distances, energies, and force constants for all types of C-C bonds, the possibility of modeling processes involving energetic atomic collisions is limited because both Morse-type terms go to finite values when the atomic distance decreases, and the neglect of a separate pi bond contribution leads to problems with the overbinding of radicals and a poor treatment of conjugacy. [9] [10]

To overcome these drawbacks, an extension of Brenner's potential was proposed by Stuart et al. [10] It is called the adaptive intermolecular reactive bond order (AIREBO) potential, in which both the repulsive and attractive pair interaction functions in REBO function are modified to fit bond properties, and the long-range atomic interactions and single bond torsional interactions are included. The AIREBO model has been used in recent studies using numerical simulations. [11] [12]

Related Research Articles

<span class="mw-page-title-main">Molecular dynamics</span> Computer simulations to discover and understand chemical properties

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.

<span class="mw-page-title-main">PLATO (computational chemistry)</span>

PLATO is a suite of programs for electronic structure calculations. It receives its name from the choice of basis set used to expand the electronic wavefunctions.

The λ (lambda) universality class is a group in condensed matter physics. It regroups several systems possessing strong analogies, namely, superfluids, superconductors and smectics. All these systems are expected to belong to the same universality class for the thermodynamic critical properties of the phase transition. While these systems are quite different at the first glance, they all are described by similar formalisms and their typical phase diagrams are identical.

Atomistix Virtual NanoLab (VNL) is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold commercially by QuantumWise A/S. QuantumWise was then acquired by Synopsys in 2017.

Oleg Sushkov is a professor at the University of New South Wales and a leader in the field of high temperature super-conductors. Educated in Russia in quantum mechanics and nuclear physics, he now teaches in Australia.

Jozef T. Devreese was a Belgian scientist, with a long career in condensed matter physics. He was professor emeritus of theoretical physics at the University of Antwerp. He died on November 1, 2023.

<span class="mw-page-title-main">Marvin L. Cohen</span> American physicist

Marvin Lou Cohen is an American–Canadian theoretical physicist. He is a physics professor at the University of California, Berkeley. Cohen is a leading expert in the field of condensed matter physics. He is widely known for his seminal work on the electronic structure of solids.

<span class="mw-page-title-main">Bond order potential</span>

Bond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, the EDIP potential, the Brenner potential, the Finnis–Sinclair potentials, ReaxFF, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can, with the same parameters, describe several different bonding states of an atom, and thus to some extent may be able to describe chemical reactions correctly. The potentials were developed partly independently of each other, but share the common idea that the strength of a chemical bond depends on the bonding environment, including the number of bonds and possibly also angles and bond lengths. It is based on the Linus Pauling bond order concept and can be written in the form

Quantum dimer models were introduced to model the physics of resonating valence bond (RVB) states in lattice spin systems. The only degrees of freedom retained from the motivating spin systems are the valence bonds, represented as dimers which live on the lattice bonds. In typical dimer models, the dimers do not overlap.

In bulk semiconductor band structure calculations, it is assumed that the crystal lattice of the material is infinite. When the finite size of a crystal is taken into account, the wavefunctions of electrons are altered and states that are forbidden within the bulk semiconductor gap are allowed at the surface. Similarly, when a metal is deposited onto a semiconductor, the wavefunction of an electron in the semiconductor must match that of an electron in the metal at the interface. Since the Fermi levels of the two materials must match at the interface, there exists gap states that decay deeper into the semiconductor.

Patrick A. Lee is a professor of physics at the Massachusetts Institute of Technology (MIT).

<span class="mw-page-title-main">Xiao-Gang Wen</span> Chinese-American physicist

Xiao-Gang Wen is a Chinese-American physicist. He is a Cecil and Ida Green Professor of Physics at the Massachusetts Institute of Technology and Distinguished Visiting Research Chair at the Perimeter Institute for Theoretical Physics. His expertise is in condensed matter theory in strongly correlated electronic systems. In Oct. 2016, he was awarded the Oliver E. Buckley Condensed Matter Prize.

Swift heavy ions are the components of a type of particle beam with high enough energy that electronic stopping dominates over nuclear stopping. They are accelerated in particle accelerators to very high energies, typically in the MeV or GeV range and have sufficient energy and mass to penetrate solids on a straight line. In many solids swift heavy ions release sufficient energy to induce permanently modified cylindrical zones, so-called ion tracks. If the irradiation is carried out in an initially crystalline material, ion tracks consist of an amorphous cylinder. Ion tracks can be produced in many amorphizing materials, but not in pure metals, where the high electronic heat conductivity dissipates away the electronic heating before the ion track has time to form.

Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. It calculates the excited state properties of physical systems from first principles, e.g., from quantum mechanics law without the use of empirical data. It is an open-source software released under the GNU General Public License (GPL). However the main development repository is private and only a subset of the features available in the private repository are cloned into the public repository and thus distributed.

<span class="mw-page-title-main">David Robert Nelson</span> American physicist (born 1951)

David R. Nelson is an American physicist, and Arthur K. Solomon Professor of Biophysics, at Harvard University.

The semicircle law, in condensed matter physics, is a mathematical relationship that occurs between quantities measured in the quantum Hall effect. It describes a relationship between the anisotropic and isotropic components of the macroscopic conductivity tensor σ, and, when plotted, appears as a semicircle.

<span class="mw-page-title-main">Interatomic potential</span> Functions for calculating potential energy

Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.

Judith A. Harrison is an American physical chemist and tribologist who is known for pioneering numerical methods that incorporate chemical reactions into modeling studies. She is a professor in the Department of Chemistry at the United States Naval Academy in Annapolis, Maryland.

Janina Maultzsch is a German physicist who is the Chair of Experimental Physics at Friedrich-Alexander-Universität Erlangen-Nürnberg. Her research considers the electronic and optical properties of carbon nanomaterials.

<span class="mw-page-title-main">Donald W. Brenner</span> American scientist


Donald W. Brenner is a Kobe Distinguished Professor and Head of the Department of Materials Science and Engineering at North Carolina State University. His research focuses on computational studies of materials for extreme environments, high entropy ceramics, tribology and tribochemistry, shock and high strain rate dynamics, nuclear materials, and self-assembled monolayers.

References

  1. Tersoff, J. (15 April 1988). "New empirical approach for the structure and energy of covalent systems". Physical Review B. American Physical Society. 37 (12): 6991–7000. Bibcode:1988PhRvB..37.6991T. doi:10.1103/physrevb.37.6991. ISSN   0163-1829. PMID   9943969.
  2. Tersoff, J. (19 December 1988). "Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon". Physical Review Letters. American Physical Society. 61 (25): 2879–2882. Bibcode:1988PhRvL..61.2879T. doi:10.1103/physrevlett.61.2879. ISSN   0031-9007. PMID   10039251.
  3. Abell, G. C. (15 May 1985). "Empirical chemical pseudopotential theory of molecular and metallic bonding". Physical Review B. American Physical Society. 31 (10): 6184–6196. Bibcode:1985PhRvB..31.6184A. doi:10.1103/physrevb.31.6184. ISSN   0163-1829. PMID   9935490.
  4. Brenner, Donald W. (15 November 1990). "Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films". Physical Review B. American Physical Society. 42 (15): 9458–9471. Bibcode:1990PhRvB..42.9458B. doi:10.1103/physrevb.42.9458. ISSN   0163-1829. PMID   9995183.
  5. Brenner, Donald W. (15 July 1992). "Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films". Physical Review B. American Physical Society. 46 (3): 1948. doi: 10.1103/physrevb.46.1948.2 . ISSN   0163-1829. PMID   10021572.
  6. Brenner, D.W. (2000). "The Art and Science of an Analytic Potential". Physica Status Solidi B. Wiley. 217 (1): 23–40. Bibcode:2000PSSBR.217...23B. doi:10.1002/(sici)1521-3951(200001)217:1<23::aid-pssb23>3.0.co;2-n. ISSN   0370-1972.
  7. Ruoff, Rodney S.; Qian, Dong; Liu, Wing Kam (2003). "Mechanical properties of carbon nanotubes: theoretical predictions and experimental measurements". Comptes Rendus Physique. Elsevier BV. 4 (9): 993–1008. doi:10.1016/j.crhy.2003.08.001. ISSN   1631-0705.
  8. Rafii-Tabar, H. (2004). "Computational modelling of thermo-mechanical and transport properties of carbon nanotubes". Physics Reports. Elsevier BV. 390 (4–5): 235–452. Bibcode:2004PhR...390..235R. doi:10.1016/j.physrep.2003.10.012. ISSN   0370-1573.
  9. Pettifor, D. G.; Oleinik, I. I. (1 March 1999). "Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory". Physical Review B. American Physical Society. 59 (13): 8487–8499. Bibcode:1999PhRvB..59.8487P. doi:10.1103/physrevb.59.8487. ISSN   0163-1829.
  10. 1 2 Stuart, Steven J.; Tutein, Alan B.; Harrison, Judith A. (8 April 2000). "A reactive potential for hydrocarbons with intermolecular interactions". The Journal of Chemical Physics. AIP Publishing. 112 (14): 6472–6486. Bibcode:2000JChPh.112.6472S. doi:10.1063/1.481208. ISSN   0021-9606.
  11. Ni, Boris; Sinnott, Susan B.; Mikulski, Paul T.; Harrison, Judith A. (6 May 2002). "Compression of Carbon Nanotubes Filled with C60,CH4, or Ne: Predictions from Molecular Dynamics Simulations". Physical Review Letters. American Physical Society. 88 (20): 205505. Bibcode:2002PhRvL..88t5505N. doi:10.1103/physrevlett.88.205505. ISSN   0031-9007. PMID   12005578.
  12. Nikitin, A.; Ogasawara, H.; Mann, D.; Denecke, R.; Zhang, Z.; Dai, H.; Cho, K.; Nilsson, A. (23 November 2005). "Hydrogenation of Single-Walled Carbon Nanotubes". Physical Review Letters. American Physical Society. 95 (22): 225507. arXiv: cond-mat/0510399 . doi:10.1103/physrevlett.95.225507. ISSN   0031-9007. PMID   16384236. S2CID   14520468.