Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/57934
Type: Artigo
Title: Theoretical study of cubic structures based on fullerene carbon clusters: C28C and (C28)2
Author: Zeger, Linda M.
Juan, Yu-Min
Kaxiras, Efthimios
Antonelli, A.
Abstract: We study a hypothetical form of solid carbon C28C, with a unit cell which is composed of the C-28 fullerene cluster and an additional single carbon atom arranged in the zinc-blende structure. Using ab initio calculations, we show that this form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of C-28 units in the diamond structure. To understand the bonding character of these cluster-based solids, we analyze the electronic structure of C28C and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.
We study a hypothetical form of solid carbon C28C, with a unit cell which is composed of the C28 fullerene cluster and an additional single carbon atom arranged in the zinc-blende structure. Using ab initio calculations, we show that this form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of C28 units in the diamond structure. To understand the bonding character of these cluster-based solids, we analyze the electronic structure of C28C and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.
Subject: Cluster
Carbono
Funcionais de densidade
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review B. American Physical Soc, v. 52, n. 3, n. 2125, n. 2130, 1995.
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.52.2125
Address: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.52.2125
Date Issue: 1995
Appears in Collections:IFGW - Artigos e Outros Documentos

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