Relative stability of diamond and graphite as seen through bonds and hybridizations

Popov, Ilya; Görne, Arno L.; Tchougréeff, Andreì L.; Dronskowski, Richard

doi:10.1039/c8cp07592a

Cited by 25 publications

(29 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Compared with the carbon atoms in diamond the hydrogen atoms in ethane are less capable of attracting bonding electrons, and in this way moving them out of the CC bond region. 237 As for the hardness of diamond not a single CC bond but the large network of covalent CC bonds matters. 237,238 This example shows how we can quantify the intrinsic bond strengths of CC bonds in 2D graphene as well as 3D diamond and rank them among a series of hydrocarbons.…”

Section: Periodic Local Modes For Crystals and Solidsmentioning

confidence: 99%

“…Such an analysis could also be useful to quantify the CC bond strength in other carbon allotropes, 237,239 e.g. in carbon nanotubes (CNTs).…”

Section: Periodic Local Modes For Crystals and Solidsmentioning

confidence: 99%

“…The major difference is that in diamond each C atom is surrounded by four C atoms while the C atoms in ethane are surrounded by one C and three H atoms. Compared with the carbon atoms in diamond, the hydrogen atoms in ethane are less capable of attracting bonding electrons, and in this way moving them out of the CC bond region 237 . As for the hardness of diamond not a single CC bond but the large network of covalent CC bonds matters 237,238 .…”

Section: Recent Extensionsmentioning

confidence: 99%

“…This example shows how we can quantify the intrinsic bond strengths of CC bonds in 2D graphene as well as 3D diamond and rank them among a series of hydrocarbons. Such an analysis could also be useful to quantify the CC bond strength in other carbon allotropes, 237,239 e.g., in CNTs 240 . As CNTs can be made with a variety of different structures, the characterization of the CC bond strength in CNTs will be an interesting direction to pursue.…”

Section: Recent Extensionsmentioning

confidence: 99%

See 3 more Smart Citations

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

107

205

View full text Add to dashboard Cite

Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and its conformational flexibility is encoded in the normal vibrational modes. On the other hand, normal vibrational modes are generally delocalized, which hinders the direct access to this information, attainable only via local vibration modes and associated local properties. Konkoli and Cremer provided an elegant solution to this problem by deriving local vibrational modes from the fundamental normal modes, obtained in the harmonic approximation of the potential, via mass-decoupled Euler-Lagrange equations. This review gives a general introduction into the local vibrational mode theory of Konkoli and Cremer and elucidates how this theory unifies earlier attempts to obtain easy to interpret chemical information from vibrational spectroscopy: i) the local mode theory furnishes bond strength descriptors derived from force constant matrices with a physical basis, ii) provides the highly sought after extension of the Badger rule to polyatomic molecules, iii) and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy. Successful applications are presented, including a new measure of bond strength, a new detailed analysis of IR/Raman spectra, and the recent extension to periodic systems, opening a new avenue for the characterization of bonding in crystals. At the end of this review the LMODEA software is introduced, which performs the local mode analysis (with minimal computational costs) after a harmonic vibrational frequency calculation or by using measured frequencies as input.

show abstract

Section: Periodic Local Modes For Crystals and Solidsmentioning

confidence: 99%

“…Such an analysis could also be useful to quantify the CC bond strength in other carbon allotropes, 237,239 e.g. in carbon nanotubes (CNTs).…”

Section: Periodic Local Modes For Crystals and Solidsmentioning

confidence: 99%

Section: Recent Extensionsmentioning

confidence: 99%

Section: Recent Extensionsmentioning

confidence: 99%

See 2 more Smart Citations

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Kraka

Zou

Tao

2020

WIREs Comput Mol Sci

107

205

View full text Add to dashboard Cite

show abstract

“…The origin of graphite stability could as well be attributed to a particular local property like a different hybridization. In the spirit of a recent publication that includes those contributions in an analytical model, 54 we perform a numerical exploration to elucidate why nature chooses graphite over diamond.…”

Section: Resultsmentioning

confidence: 99%

Interacting Quantum Atoms Method for Crystalline Solids

Crespo¹,

Wagner²,

Francisco

et al. 2021

J. Phys. Chem. A

View full text Add to dashboard Cite

An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for quantitative description of chemical bonds in crystals. The implementation is tested and applied to characteristic molecular and crystalline systems with different types of bonding.

show abstract

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo

2021

Self Cite

View full text Add to dashboard Cite

We present a software package GoGreenGo—an overlay aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide‐distributed standard quantum physics/chemistry codes, and then processed by various tools performing projection to atomic orbital basis sets. Starting from this, the perturbation is addressed by GoGreenGo with use of the Green's functions formalism, which allows evaluating its effect on the electronic structure, density matrix, and energy of the system. In the present contribution, the main accent is made on processes of chemical nature, such as chemisorption or doping. We address a general theory and its computational implementation supported by a series of test calculations of the electronic structure perturbations for benchmark model solids: simple, face‐centered, and body‐centered cubium systems. In addition, more realistic problems of local perturbations in graphene lattice, such as lattice substitution, vacancy, and “on‐top” chemisorption, are considered.

show abstract

Relative stability of diamond and graphite as seen through bonds and hybridizations

Abstract: We propose a semi-quantitative quantum-chemical model correctly ranking the ubiquitous carbon allotropes diamond and graphite in terms of energy despite their drastic structural differences.

Cited by 25 publications

References 65 publications

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Interacting Quantum Atoms Method for Crystalline Solids

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo

Contact Info

Product

Resources

About