Journal of Physical Chemistry C, volume 117, issue 49, pages 26396-26404
First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters
Publication type: Journal Article
Publication date: 2013-11-26
Journal:
Journal of Physical Chemistry C
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
A large variety of PbSe nanoclusters have been modeled at the DFT level, to study their structure, their affinity for different ligands and their electronic properties, also depending on surface passivation. The clusters are extracted from the bulk rock salt structure with cubic, prism, truncated cubic, cuboctahedral and octahedral shape and they are fully relaxed, before computing the addition energies of methylamine and formate anions in different positions, to model the process of surface passivation. Then the density of states of all the clusters is computed, to study in particular the band gap and the behavior of the so-called intragap states, which affect the photophysical properties of the nanoparticles, also acting as trap states for charge carriers. We confirm the strong relationship between nanocluster off-stoichiometry and intragap states: such states can be localized on the surface, in the bulk or delocalized over the nanoparticle, according to the source of off-stoichiometry. The ability of different ligands to eliminate the intragap states are tested and discussed, also proposing nonstandard capping molecules.
Top-30
Citations by journals
|
1
|
|
|
Journal of Luminescence
1 publication, 20%
|
|
|
Journal of Chemical Theory and Computation
1 publication, 20%
|
|
|
Chemistry of Materials
1 publication, 20%
|
|
|
ACS Nano
1 publication, 20%
|
|
|
Russian Chemical Reviews
1 publication, 20%
|
|
|
1
|
Citations by publishers
|
1
2
3
|
|
|
American Chemical Society (ACS)
3 publications, 60%
|
|
|
Elsevier
1 publication, 20%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 20%
|
|
|
1
2
3
|
- We do not take into account publications 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":[2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[0,0,0,0,0,0,0,0,0],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["","","","","","","","",""],"datasets":[{"label":"Citations number","data":[3,0,0,0,0,0,0,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["60",0,0,0,0,0,0,"20","20"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"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":["Journal of Luminescence","Journal of Chemical Theory and Computation","Chemistry of Materials","ACS Nano","Russian Chemical Reviews"],"ids":[7075,58,6428,8724,23802],"codes":[0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[20,20,20,20,20],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"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)","Elsevier","Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii"],"ids":[40,17,9422],"codes":[0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/9Mus3KG1Tkd7Bwaurt8H3RwWh0CxRlGoO6ng9UK1_medium.webp"],"datasets":[{"label":"","data":[3,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":[60,20,20],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":false}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartiles":{"type":"bar","data":{"show":true,"labels":[2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,0,0,0,0,0,0,1,0],"percentage":["0","0","0","0","0","0","0","20","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[3,0,0,0,0,0,0,0,1],"percentage":["60","0","0","0","0","0","0","0","20"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by SCImago per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"yearsCitationsQuartilesWs":{"type":"bar","data":{"show":true,"labels":[2016,2017,2018,2019,2020,2021,2022,2023,2024],"ids":[],"codes":[],"imageUrls":[],"datasets":[{"label":"Q4","backgroundColor":"rgb(221,90,78)","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]},{"label":"Q3","backgroundColor":"rgb(251, 163,83)","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]},{"label":"Q2","backgroundColor":"rgb(232, 213, 89)","data":[0,0,0,0,0,0,0,1,0],"percentage":["0","0","0","0","0","0","0","20","0"]},{"label":"Q1","backgroundColor":"rgb(164, 207, 99)","data":[3,0,0,0,0,0,0,0,1],"percentage":["60","0","0","0","0","0","0","0","20"]},{"label":"Quartile not defined","backgroundColor":"#E5E7EB","data":[0,0,0,0,0,0,0,0,0],"percentage":["0","0","0","0","0","0","0","0","0"]}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"},"stacked":true}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations quartiles by WoS per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Grassi F. et al. First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters // Journal of Physical Chemistry C. 2013. Vol. 117. No. 49. pp. 26396-26404.
GOST all authors (up to 50)
Copy
Grassi F., ARGERI M., Marchese L., Cossi M. First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters // Journal of Physical Chemistry C. 2013. Vol. 117. No. 49. pp. 26396-26404.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/jp4102465
UR - https://doi.org/10.1021/jp4102465
TI - First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters
T2 - Journal of Physical Chemistry C
AU - Grassi, Fabio
AU - ARGERI, MARIO
AU - Marchese, Leonardo
AU - Cossi, M.
PY - 2013
DA - 2013/11/26 00:00:00
PB - American Chemical Society (ACS)
SP - 26396-26404
IS - 49
VL - 117
SN - 1932-7447
SN - 1932-7455
ER -
Cite this
BibTex
Copy
@article{2013_Grassi,
author = {Fabio Grassi and MARIO ARGERI and Leonardo Marchese and M. Cossi},
title = {First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters},
journal = {Journal of Physical Chemistry C},
year = {2013},
volume = {117},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/jp4102465},
number = {49},
pages = {26396--26404},
doi = {10.1021/jp4102465}
}
Cite this
MLA
Copy
Grassi, Fabio, et al. “First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters.” Journal of Physical Chemistry C, vol. 117, no. 49, Nov. 2013, pp. 26396-26404. https://doi.org/10.1021/jp4102465.