<abstract xmlns="http://www.w3.org/1999/xhtml">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.</abstract>

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.

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

A theoretical analysis of bi-metallic (Cu–Ag) nano alloy clusters invoking DFT based descriptors

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...

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

Published Online: Jan 06, 2016

Page range: 719 - 724

Received: Dec 05, 2014

Accepted: Oct 11, 2015

DOI: https://doi.org/10.1515/msp-2015-0121

Keywords
Density Functional Theory, bi-metallic nano-alloy, hardness, softness, electrophilicity index

© 2015 Prabhat Ranjan et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Published Online: Jan 06, 2016

Page range: 719 - 724

Received: Dec 05, 2014

Accepted: Oct 11, 2015

DOI: https://doi.org/10.1515/msp-2015-0121

KeywordsDensity Functional Theory, bi-metallic nano-alloy, hardness, softness, electrophilicity index

© 2015 Prabhat Ranjan et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Keywords
Density Functional Theory, bi-metallic nano-alloy, hardness, softness, electrophilicity index