Surface Effects in Cluster Calculations of Energy Profiles of Muonium in Diamond

S. Estreicher; A. K. Ray; J. L. Fry; D. S. Marynick

doi:10.1103/PhysRevLett.55.1976

Surface Effects in Cluster Calculations of Energy Profiles of Muonium in Diamond

S. Estreicher, A. K. Ray, J. L. Fry, D. S. Marynick

Physics

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

Abstract

New and more accurate energy profiles for interstitial muonium in diamond clusters (C10H16 to C30H40) have been determined by ab initio and approximate ab initio calculations, and have been critically compared to previous theoretical work. The energy profiles are shown to be extremely sensitive to the position of the surface atoms used to terminate the cluster. It is established that if the equilibrium carbon-hydrogen bond length is used to terminate the cluster the energy profiles converge rapidly with cluster size, but the use of any other value for dC-H leads to qualitatively incorrect energy profiles for small clusters.

Original language	English
Pages (from-to)	1976-1978
Number of pages	3
Journal	Physical Review Letters
Volume	55
Issue number	19
DOIs	https://doi.org/10.1103/PhysRevLett.55.1976
State	Published - 1985

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title = "Surface Effects in Cluster Calculations of Energy Profiles of Muonium in Diamond",

abstract = "New and more accurate energy profiles for interstitial muonium in diamond clusters (C10H16 to C30H40) have been determined by ab initio and approximate ab initio calculations, and have been critically compared to previous theoretical work. The energy profiles are shown to be extremely sensitive to the position of the surface atoms used to terminate the cluster. It is established that if the equilibrium carbon-hydrogen bond length is used to terminate the cluster the energy profiles converge rapidly with cluster size, but the use of any other value for dC-H leads to qualitatively incorrect energy profiles for small clusters.",

author = "S. Estreicher and Ray, {A. K.} and Fry, {J. L.} and Marynick, {D. S.}",

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AB - New and more accurate energy profiles for interstitial muonium in diamond clusters (C10H16 to C30H40) have been determined by ab initio and approximate ab initio calculations, and have been critically compared to previous theoretical work. The energy profiles are shown to be extremely sensitive to the position of the surface atoms used to terminate the cluster. It is established that if the equilibrium carbon-hydrogen bond length is used to terminate the cluster the energy profiles converge rapidly with cluster size, but the use of any other value for dC-H leads to qualitatively incorrect energy profiles for small clusters.

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