Add to ORKGThe results of the interaction of two 60-fullerene molecules interaction under external pressure, studied by a semi-empirical PM3 quantum chemical method, are reported. A set of 15 space structures of 60-fullerene dimers from the simplest one up to partially graphitized material has been simulated. Calculated pressures referring to the dimers' formation reproduce the experimental order of magnitude rather well. The dependences of the heat of formation and the force ballancing the applied pressure versus compression have been determined. A mechanism of the dimerization is proposed
To investigate the polymerization of fullerenes, solid C60 and C70 have been subjected simultaneousl...
The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conf...
Quantum chemical calculations are reported for the thermal dimerizations of 1,3-cyclohexadiene at 1 ...
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C...
The current Letter considers the fullerene dimerization as a particular reaction obeyed to intermole...
The fullerene dimerization is considered as a consequence of donor-acceptor interaction between mono...
The formation of intermolecular bonds in C60 has been investigated in detail at pressures below 2.2 ...
A discrete summation method has been developed to calculate the dispersion interaction potential bet...
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C<sub>60<...
Theoretical studies have estimated the bulk modulus of individual C60 molecules to be twice to three...
The [4 + 4] retrocycloaddition of bis anthracene photodimer yields anthracene cyclophane. The carbon...
Fullerene molecules are cage-like nanoscopic structures with pentagonal and hexagonal faces. In prac...
In this thesis, we explore the phase diagram of the heavy alkali metal intercalated fullerenes, Rb6C...
A quantum chemical method for studying potential energy surfaces of reactive molecular systems at ex...
The carbon fullerene family have opened a new paradigm in materials science. The strong covalent π- ...
To investigate the polymerization of fullerenes, solid C60 and C70 have been subjected simultaneousl...
The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conf...
Quantum chemical calculations are reported for the thermal dimerizations of 1,3-cyclohexadiene at 1 ...
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C...
The current Letter considers the fullerene dimerization as a particular reaction obeyed to intermole...
The fullerene dimerization is considered as a consequence of donor-acceptor interaction between mono...
The formation of intermolecular bonds in C60 has been investigated in detail at pressures below 2.2 ...
A discrete summation method has been developed to calculate the dispersion interaction potential bet...
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C<sub>60<...
Theoretical studies have estimated the bulk modulus of individual C60 molecules to be twice to three...
The [4 + 4] retrocycloaddition of bis anthracene photodimer yields anthracene cyclophane. The carbon...
Fullerene molecules are cage-like nanoscopic structures with pentagonal and hexagonal faces. In prac...
In this thesis, we explore the phase diagram of the heavy alkali metal intercalated fullerenes, Rb6C...
A quantum chemical method for studying potential energy surfaces of reactive molecular systems at ex...
The carbon fullerene family have opened a new paradigm in materials science. The strong covalent π- ...
To investigate the polymerization of fullerenes, solid C60 and C70 have been subjected simultaneousl...
The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conf...
Quantum chemical calculations are reported for the thermal dimerizations of 1,3-cyclohexadiene at 1 ...