Journal ArticleDOI
Oxygenation of Diamond Surfaces via Hummer's Method
Anand B. Puthirath,Eliezer Fernando Oliveira,Guanhui Gao,Nithya Chakingal,Harikishan Kannan,Chenxi Li,Xiang Zhang,Abhijit Biswas,Mahesh R. Neupane,Bradford B. Pate,Dmitry Ruzmetov,A. Glen Birdwell,Tony Ivanov,Douglas S. Galvao,Robert Vajtai,Pulickel M. Ajayan +15 more
Reads0
Chats0
About:
This article is published in Chemistry of Materials.The article was published on 2021-07-13. It has received 4 citations till now. The article focuses on the topics: Diamond.read more
Citations
More filters
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
Toko,Patrick Müller +1 more
TL;DR: In this paper , the authors provide a systematic overview of the central role of computational techniques in probing the atomic-scale oxidation mechanisms, which could further guide the synthesis of oxide-based cutting-edge materials such as ultra-thin oxide films and hollow oxide nanostructures.
Journal ArticleDOI
Stability of oxygenated groups on pristine and defective diamond surfaces
Eliezer Fernando Oliveira,Chenxi Li,Xiang Zhang,Anand B. Puthirath,Mahesh R. Neupane,James Weil,A. Glen Birdwell,Tony Ivanov,Seoyun Kong,Tia Grey,Harikishan Kannan,Robert Vajtai,Douglas S. Galvao,Pulickel M. Ajayan +13 more
TL;DR: In this article , the authors investigated the stability of the oxygenated groups at specific diamond surfaces, such as C=O, C−O−C, and C−OH groups on pristine and defective diamond surfaces (110, (111), and (311).
Journal ArticleDOI
Stability of oxygenated groups on pristine and defective diamond surfaces
Eliezer Fernando Oliveira,Chenxi Li,Xiang Zhang,Anand B. Puthirath,Mahesh R. Neupane,James Weil,A. Glen Birdwell,Tony Ivanov,Seoyun Kong,Tia Grey,Harikishan Kannan,Robert Vajtai,Douglas S. Galvao,Pulickel M. Ajayan +13 more
TL;DR: In this paper , the authors investigated the surface functionalization of diamonds through a variety of techniques, such as controlled oxidation, and investigated the stability of the oxygenated groups at specific diamond surfaces.
References
More filters
Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.
Journal ArticleDOI
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
TL;DR: Atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.
Journal ArticleDOI
Mechanism of graphene oxide formation.
Ayrat M. Dimiev,James M. Tour +1 more
TL;DR: This work shows that formation of GO from graphite constitutes three distinct independent steps, and that the reaction can be stopped at each step, and the corresponding intermediate products can be isolated, characterized, and stored under appropriate conditions.