Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped AumxCux clusters

Author:

Hussain Fakhar1,Hussain Riaz1ORCID,Adnan Muhammad2ORCID,Muhammad Shabbir3ORCID,Irshad Zobia4ORCID,Khan Muhammad Usman1ORCID,Yaqoob Junaid1,Ayub Khurshid5ORCID

Affiliation:

1. Department of Chemistry, University of Okara, 56300, Pakistan

2. Graduate School of Energy Science and Technology, Chungnam National University, Daejeon, 34134, Republic of Korea

3. Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia

4. Department of Chemistry, Chosun University, Gwangju, 61452, Republic of Korea

5. Department of Chemistry, COMSAT University, Abbottabad, Pakistan

Abstract

A series of small pure Aum (2 ≥ m ≤ 7) and copper-doped AumxCux clusters was evaluated by density functional theory (DFT) at the CAM-B3LYP/LANL2DZ level for their geometric, electronic, and nonlinear optical (NLO) properties.

Funder

King Khalid University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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