黑龙江大学自然科学学报
黑龍江大學自然科學學報
흑룡강대학자연과학학보
JOURNAL OF NATURAL SCIENCE OF HEILONGJIANG UNIVERSITY
2010年
2期
255-259
,共5页
王利琴%霍新霞%TERENCE K S W%王利光
王利琴%霍新霞%TERENCE K S W%王利光
왕리금%곽신하%TERENCE K S W%왕리광
并六苯环石墨烯带%密度泛函%分子轨道%振动光谱
併六苯環石墨烯帶%密度汎函%分子軌道%振動光譜
병륙분배석묵희대%밀도범함%분자궤도%진동광보
six-benzene-ring graphene ribbon%DFT molecular%molecular orbital%vibration spectrum
以并六苯环石墨烯带为研究对象,采用密度泛函理论的B3LYP方法,及6-31+G(d)基组,对该模型进行了分子轨道分析和频率计算.通过轨道分析得出了分子轨道能隙和轨道密度;经过频率计算得出模型的红外和拉曼光谱并说明了振动光谱中出现强峰的原因;最后与加氢并六苯环比较,对并六苯环石墨烯带的稳定性进行了讨论.
以併六苯環石墨烯帶為研究對象,採用密度汎函理論的B3LYP方法,及6-31+G(d)基組,對該模型進行瞭分子軌道分析和頻率計算.通過軌道分析得齣瞭分子軌道能隙和軌道密度;經過頻率計算得齣模型的紅外和拉曼光譜併說明瞭振動光譜中齣現彊峰的原因;最後與加氫併六苯環比較,對併六苯環石墨烯帶的穩定性進行瞭討論.
이병륙분배석묵희대위연구대상,채용밀도범함이론적B3LYP방법,급6-31+G(d)기조,대해모형진행료분자궤도분석화빈솔계산.통과궤도분석득출료분자궤도능극화궤도밀도;경과빈솔계산득출모형적홍외화랍만광보병설명료진동광보중출현강봉적원인;최후여가경병륙분배비교,대병륙분배석묵희대적은정성진행료토론.
The orbital energy and the frequency of the six-benzene-ring graphene without H atom have been studied by using B3LYP method and 6 -31 + G(d) basic set. The molecular orbital density and energy gap have been ob-tained through orbital analysis, the infrared and Raman spectrum has also been obtained, and the reason why peaks appear was explained. Finally, compared with 6 benzene rings graphene with H atoms, and the stability of the six-benzene-ring graphene has been discussed.
