Near Infrared Diffuse Interstellar Bands Characterized by Fullerene and Graphene Molecules

Paper details

Research paper

Computational DFTComputed Raman

Norio Ota

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

1 characterization5 properties2 figures

Simulated Supercell DftC₆₀Studied Material

1 characterization4 properties3 figures

Simulated Supercell DftC₆₀+Studied Material

No measurements recorded

Simulated Supercell DftC₅₄Studied Material

No measurements recorded

Simulated Supercell DftC₅₃Studied Material

No measurements recorded

Simulated Supercell DftC₅₂Studied Material

No measurements recorded

Simulated Supercell DftC₅₁Studied Material

C₆₀

Studied Material

Also known as

fullereneneutral fullerene

Variables

charge_state= 0

studied material

Related documents with shared materials, methods, properties, or citations.

Near Infrared Diffuse Interstellar Bands Characterized by Fullerene and Graphene Molecules | Matter42 Literature

Type	Label	Value	Material	Sample	Source
Frontier Orbital Energy	HOMO	-6.06eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Frontier Orbital Energy	LUMO	-4.3eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Electronic Band Gap	HOMO-LUMO gap	1.77eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁	7893angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁₄	7046angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₅	10411angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₆	10410angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₂	8686angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₃	8677angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—

Type	Label	Value	Material	Sample	Source
Frontier Orbital Energy	HOMO	-6.06eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Frontier Orbital Energy	LUMO	-4.3eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Electronic Band Gap	HOMO-LUMO gap	1.77eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁	7893angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁₄	7046angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₅	10411angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₆	10410angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₂	8686angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₃	8677angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—

Type	Label	Value	Material	Sample	Source
Frontier Orbital Energy	HOMO	-6.06eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Frontier Orbital Energy	LUMO	-4.3eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Electronic Band Gap	HOMO-LUMO gap	1.77eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁	7893angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁₄	7046angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₅	10411angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₆	10410angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₂	8686angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₃	8677angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—

Type	Label	Value	Material	Sample	Source
Frontier Orbital Energy	HOMO	-6.06eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Frontier Orbital Energy	LUMO	-4.3eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Electronic Band Gap	HOMO-LUMO gap	1.77eV	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁	7893angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₁₄	7046angstrom	C₆₀	Neutral fullerene C₆₀ used for DFT frontier-orbital analysis	—
Absorption Peak	N₅	10411angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₆	10410angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₂	8686angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—
Absorption Peak	N₁₃	8677angstrom	C₆₀+	Cationic fullerene C₆₀+ used for DFT and TD-DFT photoexcitat	—