Interactions of h AlN monolayer with platinum oxygen and their clusters

Ersan, F.; Akcay, A.; GÖKOĞLU, GÖKHAN; Aktürk, E.

doi:10.1016/j.chemphys.2015.03.012

Interactions of h AlN monolayer with platinum oxygen and their clusters

Yazarlar (4)

F. Ersan
Aydin Adnan Menderes University, Türkiye

A. Akcay
Aydin Adnan Menderes University, Türkiye

Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye

E. Aktürk
Aydin Adnan Menderes University, Türkiye

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı	Chemical Physics
Dergi ISSN	0301-0104 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q3
Makale Dili	İngilizce
Basım Tarihi	07-2015
Cilt No	455
Sayı	1
Sayfalar	73 / 80
DOI Numarası	10.1016/j.chemphys.2015.03.012
Makale Linki	http://linkinghub.elsevier.com/retrieve/pii/S0301010415000944

Özet

In this paper, we investigate the adsorption properties of single Pt and O atoms, and PtO, Pt2O, and PtO2 clusters on hexagonal AlN monolayer as well as several substitutions in AlN structure. We employ density functional theory to study electronic structure and charge transfers by considering nonmagnetic and ferromagnetic states. PtO and Pt2O adsorbed AlN system has ferromagnetic ground state with 2.00 ^μB magnetic moment, while PtO2, Pt, and O adsorption lead to nonmagnetic structures. Pt adsorbed AlN system has the lowest adsorption energy with -3.175 eV indicating the most stable structure energetically. Oxygen atom largely disrupts the AlN layer due to strong N-O repulsion caused by high electronegativities of N and O atoms. The substitution of AlN monolayer with Pt and O atoms also presents interesting features. The various substitutions are able to yield ferromagnetic structures with semiconducting (AlO), metallic (NPt), or half-metallic (AlPt) ground states. These properties can lead to possible applications in spintronics and nanoelectronics.

Anahtar Kelimeler

Adsorption | Density functional theory | Hexagonal AlN | O | Pt | PtO

Science Direct

Atıf Sayıları
WoS	13
SCOPUS	13
Google Scholar	17

Interactions of h AlN monolayer with platinum oxygen and their clusters

Dergi Adı	CHEMICAL PHYSICS
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	0301-0104
E-ISSN	1873-4421
CiteScore	4,2
SJR	0,439
SNIP	0,602

Interactions of h AlN monolayer with platinum oxygen and their clusters

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