Related Experiment Video
Updated: Nov 6, 2025
08:18
Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
1.9K
Atomistic Insight into Nitrogen-Terminated Diamond(001) Surfaces by the Adsorption of N, NH, and NH2: A Density
Yusen Zheng1,2, Alon Hoffman2, Kai Huang1
1Chemistry Program, Guangdong Technion Israel Institute of Technology, 241 Daxue Road, Shantou, Guangdong Province 515603, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|May 11, 2021
Summary
Understanding nitrogen species on diamond surfaces is key for spin-sensing devices. Density functional theory simulations reveal how nitrogen atoms and molecules interact with bare and hydrogenated diamond, guiding future device development.
Area of Science:
- Surface Science
- Materials Science
- Quantum Sensing
Background:
- Atomistic understanding of nitrogen species on diamond surfaces is crucial for developing advanced diamond devices, particularly for spin-sensing applications.
- Recent experimental advancements necessitate theoretical investigations into nitrogen adsorption on diamond.
Purpose of the Study:
- To investigate the adsorption behavior of nitrogen species (N, NH, NH2) on bare and hydrogenated diamond(001) surfaces using density functional theory (DFT).
- To provide atomistic insights into surface bonding, adsorbate-adsorbate interactions, and structural modifications.
- To guide experimental efforts, particularly those employing scanning tunneling microscopy (STM).
Main Methods:
- Density Functional Theory (DFT) simulations were employed to model nitrogen species adsorption.
- Calculations included adsorption geometries, binding energies, vibrational frequencies, and core-level shifts.
- Simulations of scanning tunneling microscopy (STM) images were generated for representative adsorbed species.
Main Results:
- Nitrogen species preferentially adsorb on C=C dimers of bare diamond surfaces at low coverages, adopting specific configurations (bridge for N and NH, terminal for NH2).
- Adsorbate-adsorbate interactions were found to be attractive for N but repulsive for NH and NH2 at higher coverages.
- Adsorption on hydrogenated surfaces led to structural modifications due to altered adsorbate-substrate interactions.
Conclusions:
- The study provides a detailed atomistic picture of nitrogen species adsorption on diamond(001) surfaces.
- Findings elucidate the influence of surface termination and coverage on adsorption behavior and bonding.
- The simulated STM images offer valuable guidance for experimental characterization and device fabrication.
More Related Videos
Related Concept Videos
04:01VSEPR Theory and the Effect of Lone Pairs
47.8K
Effect of Lone Pairs of Electrons on Molecule Geometry
47.8K
03:24Hybridization of Atomic Orbitals I
56.7K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
56.7K
01:28Structures of Carboxylic Acid Derivatives
3.2K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
3.2K
02:30Chirality at Nitrogen, Phosphorus, and Sulfur
6.4K
Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
6.4K
01:19Structure of Amines
2.8K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are...
2.8K
01:202° Amines to N-Nitrosamines: Reaction with NaNO2
4.8K
Secondary amines react with nitrous acid to form N-nitrosamines, as depicted in Figure 1. Nitrous acid, a weak and unstable acid, is formed in situ from an aqueous solution of sodium nitrite and strong acids, such as hydrochloric acid or sulfuric acid, in cold conditions. In the presence of an acid, the nitrous acid gets protonated. The subsequent loss of water results in the formation of the electrophile known as nitrosonium ion.
4.8K