Quantum-chemical modeling of the atomic and electronic structure of thin diamond-like nanocrystallites期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

Quantum-chemical modeling of the atomic and electronic structure of thin diamond-like nanocrystallites

Authors:	V V Ivanovskaya A L Ivanovskii

Institution:	(1) Institute of Solid State Chemistry, Urals Branch, Russian Academy of Sciences, Ul. Pervomaiskaya, 91, Ekaterinburg, 620219, Russian Federation

Abstract:	The structural and electronic characteristics of thin diamond-like nanocrystallites (with cross-sectional areas 5 < S < 280 Å²) were investigated by the electron density functional tight binding (DFTB) method. A new type of extended “hybrid” (sp³ + sp²) nanostructures, in the form of monolithic diamond-like sp³ crystallites encapsulated in a graphite-like sp² shell, was discovered. __________ Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 4, pp. 199–203, July–August, 2006.

Keywords:	diamond-like nanocrystallites morphology atomic structure electronic structure
本文献已被 SpringerLink 等数据库收录！