Electronic Structure and Bonding in Icosahedral

A T T Bell Laboratories, Murray Hill, NJ 07974, USA Received 18 December 1985 in final form 3 February 1986 

The Hiickel molecular orbital theory for non-planar conjugated organic molecules has been applied to study the electronic structure and properties of the proposed icosahedral geometry of C ). The results support the suggestion that C o may be the first example of a spherical aromatic molecule. The molecule is calculated to have a stable closed shell singlet ground electronic state. 

Carbon clusters have been the focus of many experimental studies using a variety of techniques [1-4]. Recently, Kroto, Heath, O Brien, Curl and Smalley [5] have obtained a remarkably stable cluster containing 60 carbon atoms and have proposed a highly symmetric truncated icosahedral structure ( football or soccerball like) for this molecule [5,6]. These authors have proposed the name Buckminster-fuUerene for this unusual structure of Cgg- 

Infinite sheet, Co . ) Hypothetical planar case (resonance integral of p). f) POAV1/3D HMO analysis with correction of resonance integrals (p/3) for non-planarity (p = 0.877). 

8) Total ir-electron energy, h) 7r-electron energy per carbon (electron). 0 jr-electron energy per bond, j) Bond order (unitless). 

---

Haddon, R. C., Brus, L. E. Raghavachari, K. 1986a Electronic structure and bonding in icosahedral C60. Chem. Phys. Lett. 125, 459-464. 

---