Theoretically predicted soft X-ray emission and absorption spectra of fullerene-like carbon nitride (C24N36)

被引：7

作者：

Muramatsu, Y

Hayashi, T

Perera, RCC

机构：

[1] NTT, Integrated Informat & Energy Syst Labs, Musashino, Tokyo 1808585, Japan

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1999年 / 104卷 / 1-3期

关键词：

carbon nitride; X-ray spectra; electronic structure;

D O I：

10.1016/S0368-2048(99)00005-5

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Theoretical C K and N K X-ray emission/absorption spectra of fullerene-like-structured carbon nitride (C24N36) clusters were obtained using discrete-variational (DV)-X alpha molecular orbital calculations. These calculations predicted that the energy widths of the C K and N K X-ray emission peaks would be about 8 and 6 eV, respectively; three low-energy satellites would appear in each emission spectrum; and there would be a narrow HOMO-LUMO energy gap of 0.38 eV. These theoretically predicted X-ray emission/absorption spectra will be useful in the synthesis and characterisation of fullerene-like carbon nitrides. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：155 / 160

页数：6

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