Exact-exchange Hartree-Fock calculations for periodic systems. II. Results for graphite and hexagonal boron nitride

1980 ◽  
Vol 17 (3) ◽  
pp. 517-529 ◽  
Author(s):  
R. Dovesi ◽  
C. Pisani ◽  
C. Roetti
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Periodic Systems ◽  
Hartree Fock ◽  
Exact Exchange

Discrete-variational Hartree-Fock-Slater calculation of polarized B K-emission band from hexagonal boron nitride thin film

1997 ◽  
Vol 229 (3-4) ◽  
pp. 306-314 ◽  
Author(s):  
Hidenori Kohzuki ◽  
Takahiro Kaneyoshi ◽  
Muneyuki Motoyama ◽  
Yoshiyuki Kowada ◽  
Yasuji Muramatsu ◽  
...  
Keyword(s):  
Thin Film ◽  
Boron Nitride ◽  
Emission Band ◽  
Hexagonal Boron Nitride ◽  
Hartree Fock

Exact-exchange Hartree–Fock calculations for periodic systems

1981 ◽  
Vol 44 (3) ◽  
pp. 413-418 ◽  
Author(s):  
G. Angonoa ◽  
R. Dovesi ◽  
C. Pisani ◽  
C. Roetti
Keyword(s):  
Periodic Systems ◽  
Hartree Fock ◽  
Exact Exchange

Exact–exchange Hartree–Fock calculations for periodic systems

1981 ◽  
Vol 44 (3) ◽  
pp. 419-425 ◽  
Author(s):  
M. Causγ ◽  
R. Dovesi ◽  
C. Pisani ◽  
C. Roetti
Keyword(s):  
Periodic Systems ◽  
Hartree Fock ◽  
Exact Exchange

Exact-exchange Hartree-Fock calculations for periodic systems. III. Ground-state properties of diamond

1980 ◽  
Vol 22 (12) ◽  
pp. 5936-5944 ◽  
Author(s):  
R. Dovesi ◽  
C. Pisani ◽  
F. Ricca ◽  
C. Roetti
Keyword(s):  
Ground State ◽  
Periodic Systems ◽  
Hartree Fock ◽  
Ground State Properties ◽  
Exact Exchange

Marcus-Hush Theory Revealed by Electron Tunneling Through Hexagonal Boron Nitride

2019 ◽  
Author(s):  
Matěj Velický ◽  
Sheng Hu ◽  
Colin R. Woods ◽  
Peter S. Toth ◽  
Viktor Zólyomi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Boron Nitride ◽  
Electron Tunneling ◽  
Hexagonal Boron Nitride ◽  
Large Body ◽  
Liquid Solution ◽  
Limiting Current ◽  
Electron Transfer Rate Constant ◽  
Electrochemical Parameters ◽  
Voltammetric Measurements

Marcus-Hush theory of electron transfer is one of the pillars of modern electrochemistry with a large body of supporting experimental evidence presented to date. However, some predictions, such as the electrochemical behavior at microdisk electrodes, remain unverified. Herein, we present a study of electron tunneling across a hexagonal boron nitride barrier between a graphite electrode and redox levels in a liquid solution. This was achieved by the fabrication of microdisk electrodes with a typical diameter of 5 µm. Analysis of voltammetric measurements, using two common redox mediators, yielded several electrochemical parameters, including the electron transfer rate constant, limiting current, and transfer coefficient. They show a significant departure from the Butler-Volmer behavior in a clear manifestation of the Marcus-Hush theory of electron transfer. In addition, our system provides a novel experimental platform, which could be applied to address a number of scientific problems such as identification of reaction mechanisms, surface modification, or long-range electron transfer.

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