Description

As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.

OCLC

1259550978

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out, .inp, .info, exe, .dat, .cube, .cub, .com, .fchk

Viewing Instructions

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Publication Date

6-30-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

Kulichenko, M., & Boldyrev, A. I. (2020). σ-Aromaticity in the MoS 2 Monolayer. The Journal of Physical Chemistry C, 124(11), 6267–6273. https://doi.org/10.1021/acs.jpcc.0c00533

Language

eng

Code Lists

N/A

Comments

File descriptions:

Folder "3x3_cell_bonding" contains files for SSAdNDP bonding calculations and relusling SSAdNDP files for bonds visualization.

Folder "CLUSTER_models" contains gas phase cluster approximation of small and large MoS2 fragments.

Folder "ELF" contains files of ELF analysis.

Disciplines

Chemistry

License

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/10NS-1293

Checksum

cb49eef117e3534168e159f33db0193b

Additional Files

README.txt (2 kB)
MD5: 8d9e69ed43c8f4db09e44d27def94216

3x3_cell_bonding.zip (3038029 kB)
MD5: a0cce65cd4967a6622527b89d1d82703

CLUSTER_models.zip (22842 kB)
MD5: 95f7426ee79738ec8ffec976526091e9

ELF.zip (1157322 kB)
MD5: a1b660d21f4e1cfe154aa2ae65aa563e

Included in

Chemistry Commons

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