Journal of Computational Chemistry, volume 42, issue 32, pages 2352-2368
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo
Publication type: Journal Article
Publication date: 2021-10-25
Journal:
Journal of Computational Chemistry
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3
ISSN: 01928651, 1096987X
General Chemistry
Computational Mathematics
Abstract
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.
Citations by journals
|
1
|
|
|
Nano Letters
|
Nano Letters
1 publication, 100%
|
|
1
|
Citations by publishers
|
1
|
|
|
American Chemical Society (ACS)
|
American Chemical Society (ACS)
1 publication, 100%
|
|
1
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2023],"ids":[0],"codes":[0],"imageUrls":[""],"datasets":[{"label":"Citations number","data":[1],"backgroundColor":["#3B82F6"],"percentage":["100"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Nano Letters"],"ids":[10312],"codes":[0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp"],"datasets":[{"label":"","data":[1],"backgroundColor":["#3B82F6"],"percentage":[100],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["American Chemical Society (ACS)"],"ids":[40],"codes":[0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp"],"datasets":[{"label":"","data":[1],"backgroundColor":["#3B82F6"],"percentage":[100],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Popov I. V., Kushnir T. S., Tchougréeff A. L. Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo // Journal of Computational Chemistry. 2021. Vol. 42. No. 32. pp. 2352-2368.
GOST all authors (up to 50)
Copy
Popov I. V., Kushnir T. S., Tchougréeff A. L. Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo // Journal of Computational Chemistry. 2021. Vol. 42. No. 32. pp. 2352-2368.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1002/jcc.26766
UR - https://doi.org/10.1002%2Fjcc.26766
TI - Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo
T2 - Journal of Computational Chemistry
AU - Popov, Ilya V
AU - Kushnir, Timofei S
AU - Tchougréeff, Andrei L.
PY - 2021
DA - 2021/10/25 00:00:00
PB - Wiley
SP - 2352-2368
IS - 32
VL - 42
SN - 0192-8651
SN - 1096-987X
ER -
Cite this
BibTex
Copy
@article{2021_Popov,
author = {Ilya V Popov and Timofei S Kushnir and Andrei L. Tchougréeff},
title = {Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo},
journal = {Journal of Computational Chemistry},
year = {2021},
volume = {42},
publisher = {Wiley},
month = {oct},
url = {https://doi.org/10.1002%2Fjcc.26766},
number = {32},
pages = {2352--2368},
doi = {10.1002/jcc.26766}
}
Cite this
MLA
Copy
Popov, Ilya V., et al. “Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.” Journal of Computational Chemistry, vol. 42, no. 32, Oct. 2021, pp. 2352-2368. https://doi.org/10.1002%2Fjcc.26766.
Profiles