Cargando…

A DFT study of Se(n)Te(n) clusters

First principles calculations have been performed to study the characteristic properties of Se(n)Te(n) (n = 5–10) clusters. The present study reveals that the properties of these small clusters are consistent with the properties of Se–Te glassy systems. Several hundred equilibrium structures obtaine...

Descripción completa

Detalles Bibliográficos
Autores principales:	Sharma, Tamanna, Sharma, Raman, Kanhere, D. G.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	RSC 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9418643/ https://www.ncbi.nlm.nih.gov/pubmed/36133684 http://dx.doi.org/10.1039/d1na00321f

Ejemplares similares

Structural evolution, photoelectron spectra and vibrational properties of anionic GdGe(n)(−) (n = 5–18) nanoalloy clusters: a DFT insight
por: Yang, Zhaofeng, et al.
Publicado: (2022)

Vertically stacked GaN/WX(2) (X = S, Se, Te) heterostructures for photocatalysts and photoelectronic devices
por: Ren, Dahua, et al.
Publicado: (2021)

First-principles examination of two-dimensional Janus quintuple-layer atomic structures XCrSiN(2) (X = S, Se, and Te)
por: Tran, P. T. Linh, et al.
Publicado: (2023)

Carbon monoxide formation from trimethylamine-boranecarboxylate: DFT studies of S(N)i and chelotropic mechanisms
por: Keller, John W., et al.
Publicado: (2020)

Luminescence properties of [Ir(C^N)(2)(N^N)](+) complexes: relations between DFT computation results and emission band-shape analysis data
por: Kapturkiewicz, Andrzej, et al.
Publicado: (2021)

A combined experimental and DFT mechanistic study for the unexpected nitrosolysis of N-hydroxymethyldialkylamines in fuming nitric acid
por: Zhang, Yu, et al.
Publicado: (2018)

Systematic exploration of N, C configurational effects on the ORR performance of Fe–N doped graphene catalysts based on DFT calculations
por: Liu, Fan, et al.
Publicado: (2019)

The excellent TE performance of photoelectric material CdSe along with a study of Zn(Cd)Se and Zn(Cd)Te based on first-principles
por: Zhong, Qi, et al.
Publicado: (2019)

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMg(n) (n = 2–12) Nanoclusters: DFT Study
por: Zhu, Ben-Chao, et al.
Publicado: (2022)

A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
por: Lin, Jin, et al.
Publicado: (2021)

CO-free, aqueous mediated, instant and selective reduction of nitrobenzene via robustly stable chalcogen stabilised iron carbonyl clusters (Fe(3)E(2)(CO)(9), E = S, Se, Te)
por: Sharma, Charu, et al.
Publicado: (2020)

Layered post-transition-metal dichalcogenide SnGe(2)N(4) as a promising photoelectric material: a DFT study
por: Dat, Vo D., et al.
Publicado: (2022)

Computational investigations into the structural and electronic properties of Cd(n)Te(n) (n = 1–17) quantum dots
por: Imran, Muhammad, et al.
Publicado: (2019)

Enhanced performance in uncooled n-CdSe/p-PbSe photovoltaic detectors by high-temperature chloride passivation
por: Luo, Yingmin, et al.
Publicado: (2022)

Intriguing interfacial characteristics of the CS contact with MX(2) (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers
por: Khan, H., et al.
Publicado: (2022)

A combined crystallography and DFT study on ring-shaped Cucurbit[n]urils: structures, surface character, and host–guest recognition
por: Zhu, Guoxun, et al.
Publicado: (2022)

Investigation of PbSnTeSe High-Entropy Thermoelectric Alloy: A DFT Approach
por: Xia, Ming, et al.
Publicado: (2022)

Formation of a vertical SnSe/SnSe(2) p–n heterojunction by NH(3) plasma-induced phase transformation
por: Li, Yi, et al.
Publicado: (2022)

Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structures via DFT and COSMO calculations
por: Piya, Afiya Akter, et al.
Publicado: (2023)

Geometry transformation of ionic surfactants and adsorption behavior on water/n-decane-interface: calculation by molecular dynamics simulation and DFT study
por: Zhang, Wannian, et al.
Publicado: (2021)

Newly synthesized MAX phase Zr(2)SeC: DFT insights into physical properties towards possible applications
por: Ali, M. A., et al.
Publicado: (2021)

A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels–Alder reaction of acid fluorides catalyzed by N-heterocyclic carbenes
por: Mavroskoufis, Andreas, et al.
Publicado: (2023)

DFT Insights into MAX Phase Borides Hf(2)AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf(2)AC [A = S, Se, Te]
por: Islam, Jakiul, et al.
Publicado: (2023)

From dilute isovalent substitution to alloying in CdSeTe nanoplatelets
por: Tenne, Ron, et al.
Publicado: (2016)

Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration
por: Alizadeh, Hanie, et al.
Publicado: (2021)

Reversible CO(2) storage and efficient separation using Ca decorated porphyrin-like porous C(24)N(24) fullerene: a DFT study
por: Esrafili, Mehdi D., et al.
Publicado: (2021)

Highly qualified InP based QDs through a temperature controlled ZnSe shell coating process and their DFT calculations
por: Seo, Haewoon, et al.
Publicado: (2020)

Adsorption Behavior of CH(4) Gas Molecule on the MoX(2)(S, Se, Te) Monolayer: The DFT Study
por: Ren, Jian, et al.
Publicado: (2019)

Synthesis and physicochemical, DFT, thermal and DNA-binding analysis of a new pentadentate N(3)S(2) Schiff base ligand and its [CuN(3)S(2)](2+) complexes
por: Warad, Ismail, et al.
Publicado: (2020)

DFT/TD-DFT study of electronic and phosphorescent properties in cycloplatinated complexes: implications for OLEDs
por: Moradpour, Batool, et al.
Publicado: (2022)

Pairwise Model Potential and DFT Study of Li(+)Ne(n) Clusters (n = 1–20): The Structural, Electronic, and Thermodynamic Properties
por: Mabrouk, Nesrine, et al.
Publicado: (2023)

Inhibition of the key enzyme of sialic acid biosynthesis by C6-Se modified N-acetylmannosamine analogs
por: Nieto-Garcia, Olaia, et al.
Publicado: (2016)

Exploring the adsorption ability with sensitivity and reactivity of C(12)–B(6)N(6), C(12)–Al(6)N(6), and B(6)N(6)–Al(6)N(6) heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis
por: Muktadir, Md. Golam, et al.
Publicado: (2022)

Structural studies of two capsaicinoids: dihydrocapsaicin and nonivamide. (13)C and (15)N MAS NMR supported by genetic algorithm and GIAO DFT calculations
por: Siudem, Paweł, et al.
Publicado: (2020)

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η(6)-arene)RuCl(κ(2)-N,N-dmobpy)](+) complex: a DFT mechanistic understanding
por: Luo, Chenguang, et al.
Publicado: (2020)

Structural evolution of LiN(n)(+) (n = 2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations
por: Ge, Zhongxue, et al.
Publicado: (2019)

DFT calculations for single-atom confinement effects of noble metals on monolayer g-C(3)N(4) for photocatalytic applications
por: Yang, Cheng, et al.
Publicado: (2021)

Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on “CH/N” and “H/CN” substitutions at diphenylsulphone acceptor. A DFT study
por: Hussain, Aftab, et al.
Publicado: (2023)

Scalable colloidal synthesis of Bi(2)Te(2.7)Se(0.3) plate-like particles give access to a high-performing n-type thermoelectric material for low temperature application
por: Chauhan, Nagendra S., et al.
Publicado: (2020)

A vertical WSe(2)–MoSe(2) p–n heterostructure with tunable gate rectification
por: Liu, Hailing, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_ap3b797ro3itqe4a22t1s0c1t2