1.

Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: B_{n}Al^{} (2≤n≤9)





顾建兵 杨向东 王怀谦 李慧芳《中国物理 B》,2012年第21卷第4期


The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the firstprinciples density functional theory. The results show that the Al atom prefers to reside either on the outerside or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the secondorder difference of energies, and the highest occupiedlowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced oddeven oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters.

2.

Structural,electronic, and magnetic properties of boron cluster anions doped with aluminum：BnAl（2〈n〈9）





顾建兵 杨向东 王怀谦 李慧芳《中国物理 B》,2012年第4期


The geometrical structures, relative stabilities, electronic and magnetic properties of small BnAl（2〈n〈9）clusters are systematicalyy investigated by using the firstprinciples density functional theory. The results show that the A1 atom prefers to reside either on the outerside or above the surface, but not in the centre of the clusters in all of the most stable BnAl（2〈n〈9） isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the secondorder difference of energies, and the highest occupiedlowest unoccupied molecular orbital energy gaps show that B4A1 and B8A1 clusters each have a higher relative stability. Especially, the BsA1cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced oddeven oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B7A1 and BgA1 clusters.

3.

FirstPrinciples Study of Geometries,Stabilities and Electronic Properties of Ca2Sin （n=111） Clusters





张帅 王爱华 高振海 卢成 李根全《理论物理通讯》,2014年第1期


The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 111） clusters have been systematically investigated by using the density function theory at the 6311G （d） level The optimized geometries indicate that the most stable isomers have threedimensional structures for n = 311. The electronic properties of Ca2 Sin （n = 111） dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowestenergy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, secondorder energy differences, HOMO LUMO gaps and chemical hardness, are deeply discussed.

4.

Density functional theory study on the structure and properties of Si3N4 clusters 被引次数：1





ZHANG Cairong ZHANG Bixia CHEN Yuhong LI Weixue XU Guangji《原子与分子物理学报》,2006年第23卷第B04期


The hybrid density functional theory B3LYP with basis sets 631G＊ has been used to study on the equilibrium geometries and electronic structures of possible isomers of Si3N4 clusters. 24 possible isomers are obtained. The most stable isomer of Si3N4 is a 3D structure with 7 SiN bonds and 2 NN bonds that could beformed by 3 quadrangles. The bond properties of the most stable isomer was analyzed by using natural bond orbital method （NBO）, the results suggest that the charges on Si and N atoms in SiN bonds are quite large, so theinteraction of NSi atoms in Si3N4 cluster is of strongly electric interaction. The primary IR and Raman vibrational frequency located at 1033.40 cm^1, 473.63 cm^1 respectively. The polarizabilities and hyperpolarizabilities of the most stable isomer are also analyzed.

5.

Density Functional Study of Cationic and Anionic Ag_mCu_n (m + n ≤ 5) Clusters





赵爽 卢伟伟 任运来 王键吉 尹卫平《理论物理通讯》,2012年第3期


The structural and energetic properties of bimetallic Ag m Cu n clusters (m + n ≤ 5) in the cationic and anionic charged states have been investigated by density functional theory with relativistic effective core potentails.The stable cationic pentamers have threedimensional structures in contrast to anionic clusters assume planar structures.For the given cluster size the electron affinities decrease as the Cu content increases,while no clear trend can be found in adiabatic ionization potentials.The binding energy per atom also increases with the increasing Cu content and follows the order anion cation.The most probable dissociation channels of the clusters considered are also discussed.

6.

First Principle Calculation on AunAg2 （n = 1  4） Clusters





GUO JianJun YANG JiXian DIE Dong《理论物理通讯》,2007年第48卷第2期


The firstprinciples method based on densityfunctional theory is used to investigate the geometries of the lowestlying isomers of AunAg2 （n = 1  4） clusters. Several lowlying isomers are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Agdoped Aun dusters is compared to that of pure Aun clusters. Our results indicate that the inclusion of two Ag atoms in the clusters lowers the cluster stability, indicating higher stability as the structures grow in size. The bigger energy difference between the Aun and AunAg2 curves as the structures grows in size. This information will be useful to understanding the enhanced catalytic activity and selectivity gained by using silverdoped gold catalyst.

7.

Density functional theory study of Mg_2Ni_n(n= 1–8) clusters





张建婷 李晶 盛勇《中国物理 B》,2014年第23卷第1期


The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

8.

Density functional theory study of Mg2Nin （n = 18） clustersDensity functional theory study of Mg2Nin （n = 18） clustersDensity functional theory study of Mg2Nin （n = 18） clustersDensity functional theory study of Mg2Nin （n = 18） clustersDensity functional theory study of Mg2Nin （n = 18） clusters





张建婷 李晶 盛勇《中国物理 B》,2014年第1期


The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin （n  18） clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital （NBO） are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6 clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.

9.

Density functional study of Aldoped Au clusters





赵丽霞 冯晓娟 曹廷廷 梁晓 罗有华《中国物理 B》,2009年第18卷第7期


The equilibrium geometries and electronic properties of Au n Al,up to n = 13,have been systematically investigated using the density functional theory.The results show that,for the Au n Al clusters,two patterns are identified.Pattern one(n = 2,3,8),the lowestenergy geometries prefer twodimensional structures.Pattern two(n = 4 7,913),the lowestenergy geometries prefer threedimensional structures.According to the analysis of the binding energy and the fragmentation energy,Au n Al clusters with odd n are found to be more stable than those with even n.The same trend of alternation can be illuminated according to the computational results in the HOMOLUMO gap,the ionization potential,and the electron affinities.The Al atom not only changes the structures of pure gold clusters,but also enhances their stabilities.NBO analysis indicates 6s orbital of Au atom hybridizes with 3p orbital of Al atom.

10.

DFT Study on the Electronic and Structural Properties of ReO5/0 Clusters





陈文杰 刘文彬 章晓斌 章永凡 黄昕《结构化学》,2012年第31卷第9期


The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory (DFT) calculations. The lowest energy structures for both the anionic and neutral clusters are determined, and the corresponding photoelectron spectrum is simulated. Our results show that ReO5 can be described as an unusual peroxo molecule, Re(O)3(η2O2) , while ReO5 is found to be exhibiting the O2 o radical character. Molecular orbital analyses and spin density analyses are performed to elucidate the chemical bonding and the electronic and structural properties in these two rhenium oxide clusters.

11.

Density functional theory study of MgnNi2 （n=16） clusters





李晶 刘小勇 朱正和 盛勇《中国物理 B》,2012年第3期


The geometries of Mg n Ni 2(n = 16) clusters are studied by using the hybrid density functional theory(B3LYP) with LANL2DZ basis sets.For the groundstate structures of Mg n Ni 2 clusters,the stabilities and the electronic properties are investigated.The results show that the groundstate structures and symmetries of Mg clusters change greatly due to the Ni atoms.The average binding energies have a growing tendency while the energy gaps have a declining tendency.In addition,the ionization energies exhibit an oddeven oscillation feature.We also conclude that n = 3,5 are the magic numbers of the Mg n Ni 2 clusters.The Mg 3 Ni 2 and Mg 5 Ni 2 clusters are more stable than neighbouring clusters,and the Mg 4 Ni 2 cluster exhibits a higher chemical activity.

12.

Structures,stabilities, and electronic properties of Fdoped Sin （n=1～12） clusters：Density functional theory investigation





张帅 蒋华龙 王萍 卢成 李根全 张萍《中国物理 B》,2013年第12期


The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using firstprinciples calculations based on the hybrid densityfunctional theory at the B3LYP/6311G level. The geometries are found to undergo a structural change from twodimensional to threedimensional structure when the cluster size n equals 3. On the basis of the obtained lowestenergy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, secondorder energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

13.

Structures and electronic properties of Mo_{2n}N_{n}（n=15）:a density functional study





陈杭 雷雪玲 刘立仁 刘志锋 祝恒江《中国物理 B》,2010年第19卷第12期


The lowestenergy structures and the electronic properties of Mo2nNn(n=15) clusters have been studied by using the density functional theory(DFT) simulating package DMol 3 in the generalized gradient approximation(GGA).The resulting equilibrium geometries show that the lowestenergy structures are dominated by central cores which correspond to the ground states of Mo n(n = 2,4,6,8,10) clusters and nitrogen atoms which surround these cores.The average binding energy,the adiabatic electron affinity(AEA),the vertical electron affinity(VEA),the adiabatic ionization potential(AIP) and the vertical ionization potential(VIP) of Mo2nNn(n=15) clusters have been estimated.The HOMOLUMO gaps reveal that the clusters have strong chemical activities.An analysis of Mulliken charge distribution shows that chargetransfer moves from Mo atoms to N atoms and increases with cluster size.

14.

Structure and Properties of Semiconductor Microclusters GanPn（n=14）： A First Principle Study





ZHANGCairong CHENHongshan WANGGuanghou《高等学校化学研究》,2004年第20卷第5期


The possible geometrical structures and relative stabilities of semiconductor microclusters Ga.P.(n=14) were studied by virtue of density functional calculations with generalized gradient approximation(B3LYP). For the most stable isomers of Ga,,P.(n=14) clusters, the electronic structure, vibrational properties. dipole moment, polarizability and ionization potential were analyzed by means of HF. MP2. CISD and B3L YP methods with different basis sets.

15.

Geometries,stabilities, and electronic properties of Bedoped gold clusters: a density functional theory study





陈冬冬 邝小渝 赵亚儒 邵鹏 李艳芳《中国物理 B》,2011年第20卷第6期


We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, secondorder difference of energies, the highest occupiedlowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced oddeven alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that chargetransferring direction between Au atom and Be atom changes at the size of n = 4.

16.

Accurate calculation of electron affinity for S_3





《中国物理 B》,2019年第1期


The accurate equilibrium structures of S_3 and S_3~ are determined by the coupledcluster method with single, double excitation and perturbative triple excitation(CCSD(T)) with basis sets of augccpV(n+d)Z(n = T, Q, 5, or 6), complete basis set extrapolation functions with twoparameters and threeparameters, together with considering the contributions due to the corevalence electron correlation, scalar relativistic effects, spin–orbit coupling, and zeropoint vibrational corrections. Our calculations show that both the neutral S_3 and anion S_3~ have open forms with C_(2r) vsymmetry. On the basis of the stable geometries, the adiabatic electron affinity of S_3 is determined to be 19041(11) cm~(1), which is in excellent agreement with the experimental data(19059(7) cm~(1)). The dependence of geometries and electron affinity on the computation level and physical corrections is discussed. The present computational results are helpful to the experimental molecular spectroscopy and bonding of S_3.

17.

First Principle Calculation on Aun Ag2 (n = 1 ～ 4) Clusters





GUO JianJun YANG JiXian DIE Dong 《理论物理通讯》,2007年第48卷第8期


The firstprinciples method based on densityfunctional theory is used to investigate the geometries of the lowestlying isomers of Aun Ag2 (n = 1 ～ 4) clusters. Several lowlying isomers are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Agdoped Aun clusters is compared to that of pure Aun clusters. Our results indicate that the inclusion of two Ag atoms in the clusters lowers the cluster stability, indicating higher stability as the structures grow in size. The bigger energy difference between the Aun and Aun Ag2 curves as the structures grows in size. This information will be useful to understanding the enhanced catalytic activity and selectivity gained by using silverdoped gold catalyst.

18.

Comparison of Si_n~+ and Ge_n~+(n=2―15) Cationic Structures





HO Kaiming《高等学校化学研究》,2011年第2期


We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)B3LYP/6311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si12+ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen+(n=2―15) clusters were determined by the allelectron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin+ geometries. Most st...

19.

A density functional theoretical investigation of RhSin（n = 16） clusters





任兆玉 侯 茹 郭平 高继开 杜恭贺 文振翼《中国物理 B》,2008年第17卷第6期


This paper computationally investigates the RhSin （n = 1 6） clusters by using a density functional approach. Geometry optimizations of the RhSin （n = 1 6） clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSin （n = 16） clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic properties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSin（n = 16） isomers keep an analogous framework of the corresponding Sin＋1 clusters, the RhSi3 is the most stable cluster in RhSin （n = 16） isomers. Furthermore, the charges of the lowestenergy RhSin （n = 16） clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSin（n = 16） arises from the 4d orbits of Rh atom. Finally, compared with the Sin＋1 cluster, the chemical stability RhSin clusters are universally improved.

20.

Theoretical Study on the Electronic Structures of Small TinNm （n ＋ m = 5, 6） Clusters





ZHU Chuna b TAN Kaia LIN MengHaia② ZHANG QianEra a《结构化学》,2008年第27卷第10期


45 isomers of TinNm （n ＋ m = 5, 6） clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For fiveatom clusters Ti3N2 and Ti2N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for TiaN cluster, the isomer with one nitrogen atom occupying the center of quasitetrahedron is the most stable. In the isomers of Ti4N2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the sixmembered ring configuration is the most favorable. Most linear structures can form weakstrong bonds alternately with higher energy. As regards to planar structures, the more TiN bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.
