In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the ...In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster.展开更多
The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several lo...The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1-7. The stability trend of the AunCu clusters （n = 1-7）, shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the AusCu clusters are magic cluster with high chemical stability.展开更多
Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-ly...Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-lying isomers of(TiO_(2))_(n)(n=2-8)clusters with up to 10000 random sampling initial structures.These structures were optimized by the PM6 method,followed by density functional theory calculations.With this strategy,we have located many more low-lying isomers than thosereported previously.The number of isomers increases dramatically with the size of the cluster,and about 50 isomers were found for(TiO_(2))_(7) and(TiO_(2))_(8) with the energy within 30 kcal/mol.Furthermore,new lowest isomers have been located for(TiO_(2))_(5) and(TiO_(2))_(8),and isomers with three terminal oxygen atoms,five coordinated oxygen atoms as well as six coordinated titanium atoms have been located.Our work highlights the diverse structural features and a large number of isomers of small TiO_(2) clusters.展开更多
In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studi...In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for GasP5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33-2.43 is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 10375028)
文摘In this work, a systematic study of some possible isomer structures of the Cu5 cluster obtained from density functional theory methods is presented. The polarisation and pseudopotential basis sets are employed in the calculations. The results show that the binding energies, frequencies, coordination numbers and average bond lengths are in reasonable agreement with reported experimental data. Moreover, four isomers of the Cu5 cluster are obtained according to calculations, in which the most stable configuration is the planar structure. Meanwhile, two three-dimensional structures of the Cu5 cluster are obtained in this work, which might be valuable for further theoretical and experimental studies. In addition, our study proves the possibility of the isomer structures of the Cu5 cluster.
基金Project supported by the Foundation from the Education Commission of Sichuan Province,China (Grant No. 2006B042)
文摘The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1-7. The stability trend of the AunCu clusters （n = 1-7）, shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the AusCu clusters are magic cluster with high chemical stability.
基金supported by the National Natural Science Foundation of China(No.92061114 and No.21873096)the Chinese Academy of Sciences(XDB17010200)。
文摘Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-lying isomers of(TiO_(2))_(n)(n=2-8)clusters with up to 10000 random sampling initial structures.These structures were optimized by the PM6 method,followed by density functional theory calculations.With this strategy,we have located many more low-lying isomers than thosereported previously.The number of isomers increases dramatically with the size of the cluster,and about 50 isomers were found for(TiO_(2))_(7) and(TiO_(2))_(8) with the energy within 30 kcal/mol.Furthermore,new lowest isomers have been located for(TiO_(2))_(5) and(TiO_(2))_(8),and isomers with three terminal oxygen atoms,five coordinated oxygen atoms as well as six coordinated titanium atoms have been located.Our work highlights the diverse structural features and a large number of isomers of small TiO_(2) clusters.
基金Project supported by the National Natural Science Foundation of China （Grant No 10647006） and Natural Science Foundation of Gansu Province, China （Grant No 3ZS042-B25-023）.
文摘In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for GasP5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33-2.43 is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.
