Defect-induced strong localization of uranium dicarbide on the graphene surface

2014 ◽  
Vol 16 (41) ◽  
pp. 22784-22790 ◽  
Author(s):  
Jie Han ◽  
Xing Dai ◽  
Yang Gao ◽  
Yan Meng ◽  
Zhigang Wang
Keyword(s):  
Graphene Surface ◽  
Strong Localization ◽  
Defective Graphene

The strong localization of UC2 in V6-defective graphene stabilizes the system extremely and stimulates participation of semi-core orbitals in bonding.

Understanding the interfacial interactions between dopamine and different graphenes for biomedical materials

2017 ◽  
Vol 1 (6) ◽  
pp. 1156-1164 ◽  
Author(s):  
Hong-ping Zhang ◽  
Xiao-yan Lin ◽  
Xiong Lu ◽  
Zhenming Wang ◽  
Liming Fang ◽  
...  
Keyword(s):  
Interfacial Interactions ◽  
Biomedical Materials ◽  
Graphene Surface ◽  
Defective Graphene

A dopamine molecule on the Stone–Wales defective graphene surface.

DFT study on the interaction between atomic aluminum and graphene

2014 ◽  
Vol 13 (07) ◽  
pp. 1450055 ◽  
Author(s):  
Nicolás F. Domancich ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Density Functional Theory ◽  
Cluster Model ◽  
Density Functional ◽  
The Other ◽  
Theoretical Treatment ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Graphene Surface ◽  
Defective Graphene ◽  
Radical Attack

In the present work, molecular orbital calculations using cluster models were performed within density functional theory (DFT) in order to study the adsorption of an Al atom on regular and defective graphene. Depending on the theoretical treatment of electronic exchange and correlations effects, different bonding results for the adsorption on the perfect surface are obtained. On the other hand, they are very similar for Al adsorbed on a carbon monovacancy. On regular graphene, the adsorption is exothermic when the Perdew, Burke and Ernzerhof (PBE) functional is used and endothermic with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) functional. Regarding the defective graphene surface, it was shown that the carbon atoms of concave angles in the vacancy are the most reactive to a radical attack. The adsorption of an Al atom on the vacancy restores the trigonal symmetry lost after the extraction of the C atom from regular graphene. Complementary calculations performed at PBE level on both regular and defective surfaces imposing periodic conditions qualitatively support the results obtained with the cluster model.

Platinum carbonyl clusters decomposition on defective graphene surface

2020 ◽  
Vol 691 ◽  
pp. 121499
Author(s):  
Mattia Gaboardi ◽  
Roberta Tatti ◽  
Giovanni Bertoni ◽  
Giacomo Magnani ◽  
Roberto Della Pergola ◽  
...  
Keyword(s):  
Carbonyl Clusters ◽  
Graphene Surface ◽  
Defective Graphene

Comparative study of electron transfer on various graphene-metallic contacts

2019 ◽  
Vol 33 (31) ◽  
pp. 1950384
Author(s):  
Di Lu ◽  
Yu-E Yang ◽  
Weichun Zhang ◽  
Caixia Wang ◽  
Jining Fang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Single Layer ◽  
Annealing Treatment ◽  
Single Layer Graphene ◽  
Strain Effect ◽  
Graphene Surface ◽  
Layer Graphene ◽  
Metallic Contacts ◽  
Nonuniform Strain ◽  
Main Factor

We have investigated Raman spectra of the G and 2D lines of a single-layer graphene (SLG) with metallic contacts. The shift of the G and 2D lines is correlated to two different factors. Before performing annealing treatment or annealing under low temperature, the electron transfer on graphene surface is dominated by nonuniform strain effect. As the annealing treatment is enhanced, however, a suitable annealing treatment can eliminate the nonuniform strain effect where the relative work function (WF) between graphene and metal becomes a main factor to determine electronic transfer. Moreover, it is confirmed that the optimized annealing treatment can also decrease effectively the structural defect and induced disorder in graphene due to metallic contacts.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals Strong localization in suspended monolayer graphene by intervalley scattering

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
Cenk Yanik ◽  
Vahid Sazgari ◽  
Abdulkadir Canatar ◽  
Yaser Vaheb ◽  
İsmet İ. Kaya
Keyword(s):  
Monolayer Graphene ◽  
Strong Localization ◽  
Intervalley Scattering

Synergistic effect of anion and cation in oxalic acid for graphene surface engineering and its enhanced pseudocapacitance performance

2021 ◽  
Vol 868 ◽  
pp. 159128
Author(s):  
Yang Yang ◽  
Minghua Wang ◽  
Zhengyue Shi ◽  
Rubo Xiao ◽  
Xiangcheng Sun ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Oxalic Acid ◽  
Surface Engineering ◽  
Graphene Surface
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