Magnetic and structural properties of single 3d transition metals adsorbed on corannulene: A density functional theory study
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- 作者：Mahdi Afshar ; Asiye Shokri ; asiye@shokri.net" class="auth_mail" title="E-mail the corresponding author ; Adeleh Darabi
- 关键词：DFT ; Corannulene ; Metallo-organic molecules ; Spin&ndash ; orbit interaction
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：112
- 期：part_PA
- 页码：92-95
- 全文大小：511 K
文摘
We have obtained magnetic properties of single 3d transition metal atoms (from Sc to Ni) adsorbed on both concave and convex surfaces of corannulene. Binding energies, spin and orbital magnetic moments, and charge transfer between added transition metal and corannulene were determined. We have done our calculations in the framework of relativistic density functional theory in the regime of generalized gradient approximation. Our calculations show that TM atoms added on corannulene convex surface except Co and Ni are mostly stable on hollow site of hexagon rings, whereas for concave surface all TM atoms are stable on hollow sites of central pentagon ring except Sc where it is stable on C–C bond of pentagon ring. Binding energy calculations show that most TM atoms prefer to bind on the convex surface of corannulene. All structures are magnetized except Ni-corannulene structure.