AuO: Evolving from Dis- to Comproportionation and Back Again.

نویسندگان

  • Andreas Hermann
  • Mariana Derzsi
  • Wojciech Grochala
  • Roald Hoffmann
چکیده

The structural, electronic, and dynamic properties of hypothetical gold(II) oxide (AuO) are studied theoretically, at atmospheric and elevated pressures, with the use of hybrid density functional theory. At p = 1 atm, hypothetical AuO (metastable with respect to the elements) is predicted to crystallize in a new structure type, unique among the late-transition-metal monoxides, with disproportionation of the Au ions to Au(I/III) and featuring aurophilic interactions. Under pressure, familiar structure types are stabilized: a semiconducting AgO-type structure at ∼2.5 GPa and, with a further increase of the pressure up to ∼80 GPa, an AuSO4-type structure containing Au2 pairs. Finally, above 105 GPa, distorted NaCl- and CsCl-type Au(II)O structures dominate, and metallization is predicted at 329 GPa.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Auramine O, an incense smoke ingredient, promotes lung cancer malignancy

Burning incense to worship deities is a popular religious ritual in large parts of Asia, and is a popular custom affecting more than 1.5 billion adherents. Due to incomplete combustion, burning incense has been well recognized to generate airborne hazards to human health. However, the correlation between burning incense and lung cancer in epidemiological studies remains controversy. Therefore, ...

متن کامل

Photoelectron Spectroscopy of AuO- and AuS-

The 364 nm photoelectron spectra of AuOand AuShave been measured. The electron affinities of AuO and AuS have been determined to be 2.374 ( 0.007 and 2.469 ( 0.006 eV, respectively. The electronic ground states of the neutral diatomics are Πi states, and the spin-orbit splitting between the XΠ1/2 and Π3/2 states is 1440 ( 80 cm-1 for AuO and 1280 ( 60 cm-1 for AuS. A 590 ( 70 cm-1 vibrational p...

متن کامل

Money-back guarantee warranty policy with preventive maintenance strategy for sensor-embedded remanufactured products

In today’s global environment, technology is constantly evolving. Being able to stay up-to-date with the very latest technological advances can be extremely hard to accomplish. As a result of these changes and developments in technology, which often come unexpectedly, consumers are frequently tempted to update their devices to the very latest model. The result is that the life cycle of a produc...

متن کامل

تأثیر ورزش بر میزان کمر درد و قوس کمری زنان حامله

    Background & Aim: Low back pain and lordosis are among the most frequent complaints of pregnancy, and one of the methods to reduce them is physical exercise. The purpose of the present study is to evaluate the effect of exercise on low back pain severity and lordosis in pregnant women.Patients and Method: A randomized clinical trial was performed on 30 pregnant women with a gestational age ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • Inorganic chemistry

دوره 55 3  شماره 

صفحات  -

تاریخ انتشار 2016