Structures of small Ti- and V-doped Pt clusters : A GA-DFT study

Paul Jennings; R.L. Johnston

doi:10.1016/j.comptc.2013.06.033

Structures of small Ti- and V-doped Pt clusters : A GA-DFT study

Paul Jennings, R.L. Johnston

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Abstract

High level GA-DFT searches are performed on small platinum clusters doped with early transition metal atoms, PtM (M =Ti, V), where x=2-6, y=1, 2. Spin effects are studied and the global minimum structures are presented for the various spin multiplicities. It is found that varying spin can have significant effects on the pure Pt clusters, while spin has less effect for the doped clusters.

Original language	English
Pages (from-to)	91-100
Number of pages	10
Journal	Computational and Theoretical Chemistry
Volume	1021
Early online date	5 Jul 2013
DOIs	https://doi.org/10.1016/j.comptc.2013.06.033
Publication status	Published - 1 Oct 2013

Keywords

Clusters
Platinum
Titanium
Vanadium
GA-DFT

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10.1016/j.comptc.2013.06.033

Jennings_Structures_small_Ti_V_doped_Pt_clusters_Computational_Theoretical_Chemistry_2013
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title = "Structures of small Ti- and V-doped Pt clusters : A GA-DFT study",

abstract = "High level GA-DFT searches are performed on small platinum clusters doped with early transition metal atoms, PtM (M =Ti, V), where x=2-6, y=1, 2. Spin effects are studied and the global minimum structures are presented for the various spin multiplicities. It is found that varying spin can have significant effects on the pure Pt clusters, while spin has less effect for the doped clusters.",

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author = "Paul Jennings and R.L. Johnston",

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AU - Jennings, Paul

AU - Johnston, R.L.

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N2 - High level GA-DFT searches are performed on small platinum clusters doped with early transition metal atoms, PtM (M =Ti, V), where x=2-6, y=1, 2. Spin effects are studied and the global minimum structures are presented for the various spin multiplicities. It is found that varying spin can have significant effects on the pure Pt clusters, while spin has less effect for the doped clusters.

AB - High level GA-DFT searches are performed on small platinum clusters doped with early transition metal atoms, PtM (M =Ti, V), where x=2-6, y=1, 2. Spin effects are studied and the global minimum structures are presented for the various spin multiplicities. It is found that varying spin can have significant effects on the pure Pt clusters, while spin has less effect for the doped clusters.

KW - Clusters

KW - Platinum

KW - Titanium

KW - Vanadium

KW - GA-DFT

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84884978264&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2013.06.033

DO - 10.1016/j.comptc.2013.06.033

M3 - Article

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SN - 2210-271X

VL - 1021

SP - 91

EP - 100

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Structures of small Ti- and V-doped Pt clusters : A GA-DFT study

Abstract

Keywords

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