Structural and electronic properties of medium-sized beryllium doped magnesium BeMgn clusters and their anions

• Published in: Results in physics Vol. 26; p. 104341
• Main Authors: Zhao, Yaru, Xu, Yuqing, Chen, Peng, Yuan, Yuquan, Qian, Yu, Li, Qiao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2021; Elsevier
• Subjects: BeMgn0/− clusters; CALYPSO; Electronic properties; Geometric structures; Electronic properties; CALYPSO; Geometric structures; BeMgn0/− clusters

•The structural search of the global minimum for neutral and anionic Mgn and BeMgn clusters are performed by utilizing efficient CALYPSO code with subsequent DFT at B3PW91 and PBE0 level.•The most stable isomers for different cluster size are confirmed in light of their total energies and PES spectr...