A metallic carbon allotrope with superhardness: a first-principles prediction

2014 ◽  
Vol 2 (15) ◽  
pp. 2751-2757 ◽  
Author(s):  
Hongxia Bu ◽  
Mingwen Zhao ◽  
Wenzheng Dong ◽  
Shuangwen Lu ◽  
Xiaopeng Wang
Keyword(s):  
First Principles ◽  
Carbon Material ◽  
First Principles Calculations ◽  
Carbon Allotrope ◽  
Endothermic Transition

From first-principles calculations, a novel carbon material with superhardness and metallicity is proposed and a possible endothermic transition is evaluated.

Spiro‐Carbon: A Metallic Carbon Allotrope Predicted from First Principles Calculations

ChemPhysChem ◽  
2019 ◽  
Vol 21 (1) ◽  
pp. 59-64 ◽  
Author(s):  
Felipe L. Oliveira ◽  
Rodrigo B. Capaz ◽  
Pierre M. Esteves
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Carbon Allotrope

scholarly journals First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon

2021 ◽  
Author(s):  
Felipe Oliveira ◽  
Pierre Esteves
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Point Group ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Space Group ◽  
The Density Functional Theory ◽  
The Subject ◽  
Structurally Stable

Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope, named ABF-Carbon, based on the connection of spiropentadiene molecular motif and sp3 carbon atoms. This new structure is a metastable carbon allotrope formed by 6 carbon atoms, being 2 sp2 and 4 sp3, in a body-centered tetragonal with space group I4m2 (space group 119) and point group D2d11. By first-principles calculations using the density functional theory (DFT), we predict that this new structure is mechanically and structurally stable and presents thermal stability up to 900 K. The calculations also show that ABF-Carbon presents a direct bandgap of 2.39 eV and higher cohesive energy than other carbon allotropes, such as T-Carbon and Y-Carbon/1-diamondyne.

Superhard three-dimensional carbon with one-dimensional conducting channels

2020 ◽  
Vol 44 (45) ◽  
pp. 19789-19795
Author(s):  
Wei Zhang ◽  
Changchun Chai ◽  
Qingyang Fan ◽  
Yanxing Song ◽  
Yintang Yang
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
First Principles Calculations ◽  
Carbon Allotrope ◽  
One Dimensional ◽  
Dimensional Network

C10: A superhard sp2 + sp3 hybridized carbon allotrope with a three-dimensional network and one-dimensional conducting channels as predicted by first principles calculations.

Monoclinic C2/m-20 carbon: a novel superhard sp3 carbon allotrope

RSC Advances ◽  
2016 ◽  
Vol 6 (39) ◽  
pp. 32740-32745 ◽  
Author(s):  
M. J. Xing ◽  
B. H. Li ◽  
Z. T. Yu ◽  
Q. Chen
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Carbon Allotrope

Based on the first-principles calculations method with the ultrasoft pseudopotential scheme, the structural, mechanical, and electronic properties of C2/m-20 carbon have been systematically investigated in this paper.

Structural, Elastic and Electronic Properties of Atomically Thin Pyridyne: Theoretical Predictions

2021 ◽  
Author(s):  
Chuan Liu ◽  
Shuaishuai Wang ◽  
Xuchun Wang ◽  
Xiangju Ye ◽  
Zirong Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Carbon Material ◽  
First Principles Calculations ◽  
Theoretical Predictions

In this paper, we propose a new acetylenic carbon material called pyridyne, which is composed of acetylenic linkages and pyridine rings. From first-principles calculations, we investigate the structural, elastic and...

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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