Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/64556
Type: Artigo
Title: Electronic properties of a cluster-based solid form of carbon: C28 hyperdiamond
Author: Kaxiras, Efthimios
Zeger, Linda M.
Antonelli, A.
Juan, Yu-min
Abstract: Using ab initio electronic structure calculations, we study a cluster-assembled form of carbon which is based on C28 units arranged in a diamond crystal (hyperdiamond). We investigate how the charge density and electronic spectrum of an isolated C28 unit is altered in the infinite lattice. We analyze the nature of electronic states near the Fermi level of both an isolated C28 cluster and its solid form. A tight binding model, with parameters fitted to reproduce energy eigenvalues calculated from first principles, provides insight on how the states of hyperdiamond are derived from those of C28.
Using ab initio electronic structure calculations, we study a cluster-assembled form of carbon which is based on C28 units arranged in a diamond crystal (hyperdiamond). We investigate how the charge density and electronic spectrum of an isolated C28 unit is altered in the infinite lattice. We analyze the nature of electronic states near the Fermi level of both an isolated C28 cluster and its solid form. A tight binding model, with parameters fitted to reproduce energy eigenvalues calculated from first principles, provides insight on how the states of hyperdiamond are derived from those of C28.
Subject: Cluster
Carbono
Funcionais de densidade
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review B. American Physical Soc, v. 49, n. 12, n. 8446, n. 8453, 1994.
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.49.8446
Address: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.8446
Date Issue: 1994
Appears in Collections:IFGW - Artigos e Outros Documentos

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