COMPLEX DONORS IN NITROGEN-DOPED DIAMOND

2004 ◽  
Vol 03 (04n05) ◽  
pp. 455-461
Author(s):  
YING DAI ◽  
ANYI LI ◽  
YING ZHANG ◽  
SHENGHAO HAN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Shallow Donor ◽  
Dangling Bond ◽  
Single Vacancy ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Ultrananocrystalline Diamond ◽  
Cluster Methods ◽  
Donor Character

Several Nitrogen (N)-hydrogen(H), N-dangling bond (DB) and N-single vacancy (V) complexes as the possible donor centers in diamond have been investigated using both supercell and cluster methods within the frame of density functional theory. We have found that the H—N—N—H complex exhibits shallower donor character than that of the N—H—N center discussed by Miyazaki et al.1 and it is one of the possible effective shallow donor centers in crystalline diamond. We conclude that the N—V related complex demonstrates a character of shallow donors and it should be one of the possible donor centers for the ultrananocrystalline diamond (UNCD) films, which are responsible for the n-type high conductivity of these films.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals Study of Pb ion adsorption on (n, 0) CNTs (n=4, 5, 6)

2018 ◽  
Vol 7 (6) ◽  
pp. 469-473 ◽  
Author(s):  
Wei Li ◽  
Yun Zhao ◽  
Teng Wang
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Band Gap ◽  
Density Functional ◽  
Ion Adsorption ◽  
Chemical Adsorption ◽  
Adsorption Ability ◽  
Single Vacancy ◽  
Functional Theory ◽  
Before And After

AbstractAbsorption of Pb ion on the (n, 0) carbon nanotube (CNT) (n=4, 5, 6) surface, pure and defected with single vacancy, is investigated based on density functional theory. Pristine (n, 0) CNTs can produce a certain degree of chemical adsorption of Pb ion. While a single vacancy is introduced, the adsorption ability of CNTs for Pb ion increases greatly, and the band gap changes significantly before and after adsorption. SV-(6, 0) CNTs have the strongest adsorption ability, and SV-(5, 0) CNTs are the potential material for the Pb ion detection sensor. It is expected that these could be helpful to the design of Pb filters and sensors.

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

The Effect of Nitrogen Doping on the Elastic Properties of Silicene

2015 ◽  
Vol 245 ◽  
pp. 14-18
Author(s):  
Mary A. Chibisova ◽  
Andrey N. Chibisov
Keyword(s):  
Density Functional Theory ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Young's Modulus ◽  
Functional Theory ◽  
Nitrogen Doped

This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

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