Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Applied Surface Science

Volumn 355, Issue , 2015, Pages 233-241

  Rad, Ali Shokuhi ^a   Kashani, Omid Razaghi ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Acetyl chloride; Adsorption; Al doped graphene; Density functional theory; Graphene

Indexed keywords

ADSORPTION; CHARGE TRANSFER; CHEMICAL BONDS; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FLUORINE COMPOUNDS; MOLECULES;

ACETYL CHLORIDE; ADSORPTION ENERGIES; AL-DOPED GRAPHENE; MULLIKEN POPULATION ANALYSIS; NATURAL BOND ORBITAL; ORBITAL HYBRIDIZATION; PHYSICAL ADSORPTION; STABLE CONFIGURATION;

GRAPHENE;

EID: 84941627562     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2015.07.113     Document Type: Article

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