Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt(2)Mo(3)N and Pd(2)Mo(3)N

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882131" target="_blank" >RIV/60076658:12640/11:43882131 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp1116382" target="_blank" >http://dx.doi.org/10.1021/jp1116382</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp1116382" target="_blank" >10.1021/jp1116382</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt(2)Mo(3)N and Pd(2)Mo(3)N

Popis výsledku v původním jazyce

The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt(2)Mo(3)N and Pd2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic positions of Pt(2)Mo(3)N andPcI2Mo3N crystalline compounds taken from the X-ray diffraction data (El-Hiinri, A.; Marrero-Lopez, D.; Nunez, P. J. Solid State Chem, 2004, 177, 3219) were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane wave (FLAPW) method. We employed the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE). The DFT calculations show that these compounds have metallic origin with strong orbital hybridization near the Fermi energy level (E(F)). The calculated density of states (DOS) at the Fermi energy (E(F)) is about 1,83 and 1.02 states/Ry cell, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 0.32 and 0.18 mJ/mol-K(2)

Název v anglickém jazyce

Density Functional Calculations, Electronic Structure, and Optical Properties of Molybdenum Bimetallic Nitrides Pt(2)Mo(3)N and Pd(2)Mo(3)N

Popis výsledku anglicky

The electronic band structure, origin of chemical bonds, and dispersion of linear optical susceptibilities for Pt(2)Mo(3)N and Pd2Mo3N have been investigated within the framework of density functional theory (DFT). The atomic positions of Pt(2)Mo(3)N andPcI2Mo3N crystalline compounds taken from the X-ray diffraction data (El-Hiinri, A.; Marrero-Lopez, D.; Nunez, P. J. Solid State Chem, 2004, 177, 3219) were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane wave (FLAPW) method. We employed the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE). The DFT calculations show that these compounds have metallic origin with strong orbital hybridization near the Fermi energy level (E(F)). The calculated density of states (DOS) at the Fermi energy (E(F)) is about 1,83 and 1.02 states/Ry cell, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 0.32 and 0.18 mJ/mol-K(2)

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

115

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

3363-3370

Kód UT WoS článku

000288885700011

EID výsledku v databázi Scopus

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