低维共轭π电子体系的电子结构及输运特性-凝聚态物理专业毕业论文.docx

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,J、结 ..66
参考文献 .67
第五章金属有机复合结构中的电子自旋极化与磁耦合 69
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一76
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参考文献 .84
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-3二维MC4S4的结构 89
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MC4S4结构中的磁耦合性质 93
MC4S4结构中的电子性质 94
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参考文献 .97
第六章氢化石墨炔的稳定性和电子结构 。99
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d、结 109
参考文献 1 10
第七章结论 112
1 12
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致谢 .116
攻读博士期间参与项目 117
获奖情况 ..117
发表论文与专利 119
参加的培训与学术会议 120
附录:外文论文 。121
万方数据
CoNTENTS
ABSTRACT(Chinese) I
ABSTRACT V
Chapter 1 IntroductiOn .1
Introduction ofn—electron conjugated system l
Low—dimensional carbon materials .3
History ofcarbon materials 3
Properties carbon materials .5
Systhetic method ofnano carbon materials 6
Application carbon materials ..8 anic Framework ..9
Research motivation .1()
Thesis outline ..1 1
Referenece.. . .. . .. ..... . ...... ..12 Chapter 2 Theoretical methods .15
Basic principle ofab扔itio method ..15
me approximations .1 6
Hartree—Fock approximations .1 7
Density function theroy . .1{;
theorem 19
equation ..20
Exchange and correlation functional ..2 l
Green function method ..22
An introduction ofcodes 25
Referenece .:17
Chapter 3 The inter-tube coupHng in single-wall carbon nanotube 。28 Stacking dependent electronic properties of super-aligned S、ⅣNT ..28 Introduction .28
Theoretical models and methods ..29
SWNT monolayer 30
SWNT bilayer 34
Conclusions . . ..:;6 Referenece . . . .. . . ... .... ..... ..37 Intrinsic characteristics ofmetal-carbon works 39
Introduction .39
Theoretical models and methods ..40
Effects ofmetal on metallic nanotube 43