Pressure-induced Na–Au compounds with novel structural units and unique charge transfer

Du, Xin; Lou, Huan; Wang, Jing; Yang, Guochun

doi:10.1039/d0cp06191c

Cited by 9 publications

(10 citation statements)

References 51 publications

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“…Расчеты электронной структуры Na x Au [10][11][12][13][14][15] показывают, что атомы Au выступают в роли анионов, а Na -в роли катионов. Избыток электронной плотности вблизи Au и дефицит вблизи Na зависит от концентрации атомов Na в интерметаллиде.…”

Section: мв кнатько мн лапушкинunclassified

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Кнатько¹,

Лапушкин²

2023

Письма В Журнал Технической Физики

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In a high-vacuum diode, the volt-ampere characteristic of the thermionic emission of Na+ with surface of NaxAu intermetallide. Its hysteresis was found, which is associated with changes in the surface NaxAu caused by the action of an external electric field. In accordance with the Schottky effect, analysis of the current–voltage characteristic and the value of the work function of the NaxAu surface was estimated. Suggested mechanism of thermionic emission of Na+ from the surface of NaxAu.

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Section: мв кнатько мн лапушкинunclassified

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Кнатько¹,

Лапушкин²

2023

Письма В Журнал Технической Физики

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“…Similarly, an unexpected pressure-induced charge transfer from Na 3s/3p to Au 6p was found in the Na-rich Na–Au intermetallic compounds. Au has a formal charge beyond −2 . In Li–Cd intermetallic compounds, the traditional d-block element Cd behaves as a p-block element because of the presence of the pressure-induced unusual 4d 10 5s 2 5p n electron configuration…”

Section: Introductionmentioning

confidence: 99%

Pressure-Induced Electride States in Intermetallic BaMg₂ Compounds

2022

J. Phys. Chem. C

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Despite credible reports of several high-pressure electrides of alkali earth metal elements, high-pressure electrides composed of two elements of the alkali earth metal group remain a mystery. In this paper, taking the typical intermetallic compound BaMg 2 as a representative, we systematically investigate the highpressure electronic behavior of alkali earth metal intermetallic compounds by using first-principles calculations in conjunction of particle swarm optimization. BaMg 2 undergoes phase transitions from the ambient P6 3 /mmc phase to the high-pressure P4/nmm phase at 19.6 GPa and then to the high-pressure I4/mmm phase at 260 GPa, accomplishing an electron state transformation from nonelectride to electride. Although some electrons are trapped in the interstitial lattice of BaMg 2 , the high-pressure P4/nmm and I4/mmm phases exhibit different anionic electron-dominated metallicity. Although Mg and Ba have similar valence electron configurations, the electride state of BaMg 2 is completely dominated by Mg atoms because its electride state orbital has more favorable energy than the atomic orbital of Mg under high pressure. Different from that of Mg, the d orbitals of Ba have energy advantages over its electride state. This work not only enriches the knowledge of the family of electrides but also provides new insight into the electride formation mechanism.

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“…The alkali metals have also been found to form novel intermetallics at high pressure 12 – 16 , with a number of high pressure lithides recently reported 14 – 16 . Alkali metals are more electropositive than many other metals, particularly the noble metals, and charge transfer from the alkali metal to the other component of the intermetallic plays a role in their stability 14 , 17 .…”

Section: Introductionmentioning

confidence: 99%

The high-pressure lithium–palladium and lithium–palladium–hydrogen systems

Frost

McBride

Smith

et al. 2022

Sci Rep

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The lithium–palladium and lithium–palladium–hydrogen systems are investigated at high pressures at and above room temperature. Two novel lithium–palladium compounds are found below $${18.7}\,{\mathrm{GPa}}$$ 18.7 GPa . An ambient temperature phase is tentatively assigned as $$F{\bar{4}}3m\,\hbox {Li}_{17}\hbox {Pd}_{4}$$ F 4 ¯ 3 m Li 17 Pd 4 , with $$a = 17.661(1)$$ a = 17.661 ( 1 ) Å at 8.64 GPa, isostructural with $$\hbox {Li}_{17}\hbox {Sn}_{4}$$ Li 17 Sn 4 . The other phase occurs at high-temperature and is $$I{\bar{4}}3m\, \hbox {Li}_{11}\hbox {Pd}_{2}$$ I 4 ¯ 3 m Li 11 Pd 2 , $$a = 9.218(1)$$ a = 9.218 ( 1 ) Å at 3.88 GPa and 200 $$^\circ {\mathrm{C}}$$ ∘ C , similar to $$\hbox {Li}_{11}\hbox {Pt}_{2}$$ Li 11 Pt 2 , which is also known at high pressure. The presence of hydrogen in the system results in an $$I{\bar{4}}3m$$ I 4 ¯ 3 m structure with $$a = 8.856(1)$$ a = 8.856 ( 1 ) Å at 9.74 GPa. This persists up to $${13.3}\,\mathrm{GPa}$$ 13.3 GPa , the highest pressure studied. Below $${2}\,{\mathrm{GPa}}$$ 2 GPa an fcc phase with a large unit cell, $$a = 19.324(1)$$ a = 19.324 ( 1 ) Å at 0.39 GPa, is also observed in the presence of hydrogen. On heating the hydrogen containing system at 4 GPa the $$I{\bar{4}}3m$$ I 4 ¯ 3 m phases persists to the melting point of lithium. In both systems melting the lithium results in the loss of crystalline diffraction from palladium containing phases. This is attributed to dissolution of the palladium in the molten lithium, and on cooling the palladium remains dispersed.

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Pressure-induced Na–Au compounds with novel structural units and unique charge transfer

Abstract: The exploration of novel intermetallic compounds is of great significance for basic research and practical application. Considering the interesting and diverse attributes of Na and Au, their large electronegative difference,...

Cited by 9 publications

References 51 publications

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Pressure-Induced Electride States in Intermetallic BaMg₂ Compounds

The high-pressure lithium–palladium and lithium–palladium–hydrogen systems

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Pressure-induced Na–Au compounds with novel structural units and unique charge transfer

Abstract: The exploration of novel intermetallic compounds is of great significance for basic research and practical application. Considering the interesting and diverse attributes of Na and Au, their large electronegative difference,...

Cited by 9 publications

References 51 publications

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Вольт-амперная характеристика термоионной эмиссии Na с поверхности Na-=SUB=-x-=/SUB=-Au

Pressure-Induced Electride States in Intermetallic BaMg2 Compounds

The high-pressure lithium–palladium and lithium–palladium–hydrogen systems

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Pressure-Induced Electride States in Intermetallic BaMg₂ Compounds