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논문 기본 정보
- 자료유형
- 동향자료
- 저자정보
- 발행연도
- 2015.1
- 수록면
- 192 - 197 (6page)
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초록· 키워드
오류제보하기
In the present work, we propose a molecule (C<sub>14</sub>H<sub>14</sub>) that can be used as a building block of hexagonal diamond-type crystals and nanocrystals, including wurtzite structures. This molecule and its combined blocks are similar to diamondoid molecules that are used as building blocks of cubic diamond crystals and nanocrystals. The hexagonal part of this molecule is included in the C<sub>12</sub> central part of this molecule. This part can be repeated to increase the ratio of hexagonal to cubic diamond and other structures. The calculated energy gap of these molecules (called hereafter wurtzoids) shows the expected trend of gaps that are less than that of cubic diamondoid structures. The calculated binding energy per atom shows that wurtzoids are tighter structures than diamondoids. Distribution of angles and bonds manifest the main differences between hexagonal and cubic diamond-type structures. Charge transfer, infrared, nuclear magnetic resonance and ultraviolet-visible spectra are investigated to identify the main spectroscopic differences between hexagonal and cubic structures at the molecular and nanoscale. Natural bond orbital population analysis shows that the bonding of the present wurtzoids and diamondoids differs from ideal sp<sup>3</sup> bonding. The bonding for carbon valence orbitals is in the range (2s<sup>0.98</sup>2p<sup>3.21</sup>3p<sup>0.02</sup>)-(2s<sup>0.94</sup>2p<sup>3.31</sup>3p<sup>0.02</sup>) for wurtzoid and (2s<sup>0.93</sup>2p<sup>3.29</sup>3p<sup>0.01</sup>)-(2s<sup>0.99</sup>2p<sup>3.44</sup>3p<sup>0.01</sup>) for diamantane.
목차
등록된 정보가 없습니다.
참고문헌 (18)
참고문헌 신청
Willey TM / 2006 / Observation of quantum confinement in the occupied states of diamond clusters / Phys Rev B 74:205432
Mansoori GA / 2012 / Diamondoid Molecules:With Applications in Biomedicine, Materials Science, Nanotechnology & Petroleum Science / World Scientific
Gnanasekaran Ramachandran / 2007 / Vibrational spectra of triamantane X18H24, iso-tetramantane X22H28 and cyclohexamantane X26H30 (X=C, Si, Ge, Sn) – A theoretical study / Journal of Molecular Structure: THEOCHEM 816(1-3):31~41
Mudar Ahmed Abdulsattar / 2014 / Diamondoids approach to electronic, structural, and vibrational properties of GeSi superlattice nanocrystals: a first-principles study / Structural Chemistry 25(6):1811~1818
J. Fischer / 2005 / Synthesis and Structure of Sila-Adamantane / Science 310(5749):825~825
Mansoori GA / 2012 / Diamondoid Molecules:With Applications in Biomedicine, Materials Science, Nanotechnology & Petroleum Science / World Scientific
Gnanasekaran Ramachandran / 2007 / Vibrational spectra of triamantane X18H24, iso-tetramantane X22H28 and cyclohexamantane X26H30 (X=C, Si, Ge, Sn) – A theoretical study / Journal of Molecular Structure: THEOCHEM 816(1-3):31~41
Mudar Ahmed Abdulsattar / 2014 / Diamondoids approach to electronic, structural, and vibrational properties of GeSi superlattice nanocrystals: a first-principles study / Structural Chemistry 25(6):1811~1818
J. Fischer / 2005 / Synthesis and Structure of Sila-Adamantane / Science 310(5749):825~825
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