The strong dimer of Ge-60, Ge-116

Türker, Burhan Lemi
The strong dimer of Ge-60, Ge-116, is considered for MNDOd and AM1 type semiempirical quantum chemical calculations within the limitations of restricted Hartree-Fock formalism. Both methods predict this, yet non-existent, structure to be stable but highly endothermic. Some geometrical and quantum chemical data are presented.


The ortho- to meta- isomerization of dicarba-closo-dodecaborane
Türker, Burhan Lemi (Elsevier BV, 2003-08-01)
By means of AMI(RHF) type semiempirical quantum chemical calculations, the conversion of ortho- dicarba-closododecaborane to its meta- isomer is throughly investigated by considering two intermediate structures previously proposed.
The electronic structure of GanPm(n+m = 5, 17, 29, 35), Ga13P4 (in SiO2) and Ga13P4 (in sodalite) clusters
Katırcıoğlu, Şenay (Elsevier BV, 2004-12-31)
The electronic structure of optimized GanPm(n+m=5, 17, 29, 35) isomers and Ga13P4 cluster in SiO2 matrix and sodalite cage has been studied by Hartree-Fock theory to find out the effect of cluster size and Ga-O bonds on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap of Gal? clusters can be regulated by both the cluster size and the Ga-O interface satisfied by either SiO2 matrix or sodalite cage. The energy gap between LUMO and HOMO of Ga13P4 (in sodalite) cluster has ...
Structure and electronic properties of heterofullerene C30B15N15
Erkoç, Şakir (Elsevier BV, 2004-09-27)
Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this ...
A theoretical study on a fullerene derivative C54N4 and some of its protonated forms
Türker, Burhan Lemi (Elsevier BV, 2004-07-05)
Semiempirical quantum chemical calculations at the level of AMI (restricted Hartree-Fock) have been performed on a fullerene derivative, C54N4, theoretically obtained from C-60 and its mono and diprotonated forms. All these structures are stable, but endothermic in nature. Some calculated geometrical and physicochemical properties of these have also been reported.
The positional effect of dodecagonal holes on C-56 structure
Türker, Burhan Lemi (Elsevier BV, 2004-05-14)
Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
Citation Formats
B. L. Türker, “The strong dimer of Ge-60, Ge-116,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 165–168, 2004, Accessed: 00, 2020. [Online]. Available: