A theoretical analysis of bi-metallic (Cu-Ag)(n=1) (-) (7) nano alloy clusters invoking DFT based descriptors

Ranjan, P.; Dhail, S.; Venigalla, S.; Kumar, A.; Ledwani, L.; Chakraborty, T.

doi:10.1515/msp-2015-0121

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Tytuł artykułu

A theoretical analysis of bi-metallic (Cu-Ag)(n=1) (-) (7) nano alloy clusters invoking DFT based descriptors

Autorzy

Ranjan P. , Dhail S. , Venigalla S. , Kumar A. , Ledwani L. , Chakraborty T.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2015-0121

Warianty tytułu

Języki publikacji

Abstrakty

Due to its large scale applications in the real field, the study of bi-metallic nano-alloy clusters is an active field of research. Though a number of experimental reports are available in this domain, a deep theoretical insight is yet to receive. Among several nano-clusters, the compound formed between Cu-Ag has gained a large importance due to its remarkable optical property. Density Functional Theory (DFT) is one of the most popular approaches of quantum mechanics to study the electronic properties of materials. Conceptually, DFT based descriptors have turned to be indispensable tools for analyzing and correlating the experimental properties of compounds. In this venture, we have analyzed the experimental properties of the (Cu-Ag)_{n= 1 - 7}) nano-alloy clusters invoking DFT methodology. A nice correlation has been found between optical properties of the aforesaid nano-clusters with our evaluated theoretical descriptors. The similar agreement between experimental bond length and computed data is also reflected in this analysis. Beside these, the effect of even-odd alternation behavior of nano compounds on the HOMO-LUMO gap is very important in our computation. It is probably the first attempt to establish such type of correlation.

Słowa kluczowe

density functional theory bimetallic nano-alloy hardness softness electrophilicity index

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2015

Tom

Vol. 33, No. 4

Strony

719--724

Opis fizyczny

Bibliogr. 62 poz., rys., tab.

Twórcy

autor

Ranjan P.

Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Dhail S.

Department of Chemistry, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Venigalla S.

Department of Chemistry, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Kumar A.

Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Ledwani L.

Department of Chemistry, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Chakraborty T.

tanmoychem@gmail.com

Department of Chemistry, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

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Bibliografia

Identyfikator YADDA

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