Density Functional Theory Study of Ni-Modified B12n12 Nanocages as Promising Nonlinear Optical Materials DOI
Maryam Souri

Опубликована: Янв. 1, 2023

The electronic features of perfect B12N12 nanocages and a group its Ni-modified derivatives, including doped NiB11N12 B12N11Ni, decorated, encapsulated NiB12N12, have been investigated via the DFT approach. Ni-modification causes remarkable alteration in properties, especially NLO features. There are meaningful correlations between characteristics dipole moment band gap studied species. Interaction with small molecules dramatically affects electrostatic characteristic properties nanocages. Depending on presence different interacting molecules/ solvents, second-order hyperpolarizability complex may become higher or lower than non-interacting nanostructures.

Язык: Английский

First-principles study on adsorption behaviors of fluorine-containing gases on pure, Co- and Pd-doped Ag(111) surfaces DOI Open Access
Zicheng Zhang, Xueliang Liu, Yongfeng Hu

и другие.

Materials Today Sustainability, Год журнала: 2023, Номер 24, С. 100569 - 100569

Опубликована: Окт. 5, 2023

Язык: Английский

Процитировано

2
The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approach DOI
Aide Wang,

Jinde Cui,

Linhan Zhang

и другие.

Journal of Molecular Modeling, Год журнала: 2023, Номер 29(12)

Опубликована: Ноя. 25, 2023

Язык: Английский

Процитировано

2
Adsorbtive removal of HF toxic gas via tinsulfide monolayer modification: A molecular perspective DOI
Masoud Arabieh, Mohammad-Reza Basaadat

Chemosphere, Год журнала: 2024, Номер 364, С. 143231 - 143231

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

0
Theoretical evaluation of boron carbide nanotubes as non-enzymatic glucose sensors DOI

Nastern Abudnejad,

Mahboobeh Salehpour, Zohreh Saadati

и другие.

Chemical Physics Letters, Год журнала: 2023, Номер 823, С. 140510 - 140510

Опубликована: Апрель 12, 2023

Язык: Английский

Процитировано

1
Density Functional Theory Study of Ni-Modified B12n12 Nanocages as Promising Nonlinear Optical Materials DOI
Maryam Souri

Опубликована: Янв. 1, 2023

The electronic features of perfect B12N12 nanocages and a group its Ni-modified derivatives, including doped NiB11N12 B12N11Ni, decorated, encapsulated NiB12N12, have been investigated via the DFT approach. Ni-modification causes remarkable alteration in properties, especially NLO features. There are meaningful correlations between characteristics dipole moment band gap studied species. Interaction with small molecules dramatically affects electrostatic characteristic properties nanocages. Depending on presence different interacting molecules/ solvents, second-order hyperpolarizability complex may become higher or lower than non-interacting nanostructures.

Язык: Английский

Процитировано

0