Nonlinear optical(NLO)materials as a crucial part of the laser science have attracted increasing attention from researchers because of their wide applications in information storages,modern science and technologies,et...Nonlinear optical(NLO)materials as a crucial part of the laser science have attracted increasing attention from researchers because of their wide applications in information storages,modern science and technologies,et al.Based on the anionic group theory,theπ-conjugated 6-membered rings(6-MRs),B_(3)O_(6)-typed structures have key contributions to the superior optical properties ofβ-Ba_(2)B_(2)O_(4)(β-BBO).In recent years,the organic coplanarπ-conjugated B_(3)O_(6)-typed structures have caught researchers'attention due to similar configurations to the(B_(3)O_(6))groups,which are the potential sources for expending the(B_(3)O_(6))groups with outstanding optical properties.Up to know,researchers have obtained many ultraviolet(UV)NLO crystals with excellent properties withπ-conju-gated B_(3)O_(6)-typed groups.Herein,these B_(3)O_(6)-typed groups could be divided into different categories according to the atoms constituting the 6-MRs:(H_(x)C_(3)N_(3)O_(3))^(x-3)(x=0-3)(cyanurate ion),(H_(x)C_(4)N_(2)O_(3))^(x-4)(x=2,3)(barbi-turate ion),(C_(3)H_(7)N_(6))^(+)(melamine ion),(C_(5)H_(6)ON)^(+)(4-hydroxypyridine cation),and(C_(4)H_(6)N_(3))^(+)(2-amino-pyrimidinium cation).In this review,we introduced the research advances of NLO materials withπ-conjugated B_(3)O_(6)-typed groups,and summarized the crystal structures,synthetic methods,optical performances,as well as the relationships between structures and properties.This work provided a clear perspective for understanding the coplanarπ-conjugated B_(3)O_(6)-typed groups with their optical functional properties and promote the searches to develop potential NLO functional crystals.展开更多
We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry c...We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra.It is found that the most stable structure of Al_(2)C_(4)^(−) anion is a C_(2v)symmetry planar structure with two Al atoms interacting with two C_(2)units.In addition,Al_(2)C_(4)^(−) anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C_(4)chain,which is slightly higher in energy than the planar structure.The most stable structure of neutral Al_(2)C_(4)has a D∞h symmetry linear structure.The most stable structure of Al_(3)C_(4)^(−) anion is a planar structure with three Al atoms interacting with two C_(2)units.Whereas neutral Al_(3)C_(4)cluster has a C_(2v)symmetric V-shaped bent structure.The global minima structures of both Al_(4)C_(4)^(−) and neutral Al_(4)C_(4)are C_(2)h symmetry planar structures with four Al atoms interacting with the ends of two C_(2)units.Adaptive natural density partitioning analyses of Al_(n)C_(4)^(−)(n=2−4)clusters show that the interactions between the Al atoms and C_(2)units have bothσandπcharacters.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.22222510,21975255 and 21921001)the Foundation of Fujian Science&Technology Innovation Laboratory(2021ZR202)Youth Innovation Promotion Association CAS(2019303).
文摘Nonlinear optical(NLO)materials as a crucial part of the laser science have attracted increasing attention from researchers because of their wide applications in information storages,modern science and technologies,et al.Based on the anionic group theory,theπ-conjugated 6-membered rings(6-MRs),B_(3)O_(6)-typed structures have key contributions to the superior optical properties ofβ-Ba_(2)B_(2)O_(4)(β-BBO).In recent years,the organic coplanarπ-conjugated B_(3)O_(6)-typed structures have caught researchers'attention due to similar configurations to the(B_(3)O_(6))groups,which are the potential sources for expending the(B_(3)O_(6))groups with outstanding optical properties.Up to know,researchers have obtained many ultraviolet(UV)NLO crystals with excellent properties withπ-conju-gated B_(3)O_(6)-typed groups.Herein,these B_(3)O_(6)-typed groups could be divided into different categories according to the atoms constituting the 6-MRs:(H_(x)C_(3)N_(3)O_(3))^(x-3)(x=0-3)(cyanurate ion),(H_(x)C_(4)N_(2)O_(3))^(x-4)(x=2,3)(barbi-turate ion),(C_(3)H_(7)N_(6))^(+)(melamine ion),(C_(5)H_(6)ON)^(+)(4-hydroxypyridine cation),and(C_(4)H_(6)N_(3))^(+)(2-amino-pyrimidinium cation).In this review,we introduced the research advances of NLO materials withπ-conjugated B_(3)O_(6)-typed groups,and summarized the crystal structures,synthetic methods,optical performances,as well as the relationships between structures and properties.This work provided a clear perspective for understanding the coplanarπ-conjugated B_(3)O_(6)-typed groups with their optical functional properties and promote the searches to develop potential NLO functional crystals.
基金supported by the Beijing Municipal Science&Technology Commission(No.Z191100007219009)the National Natural Science Foundation of China(No.21773255)。
文摘We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra.It is found that the most stable structure of Al_(2)C_(4)^(−) anion is a C_(2v)symmetry planar structure with two Al atoms interacting with two C_(2)units.In addition,Al_(2)C_(4)^(−) anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C_(4)chain,which is slightly higher in energy than the planar structure.The most stable structure of neutral Al_(2)C_(4)has a D∞h symmetry linear structure.The most stable structure of Al_(3)C_(4)^(−) anion is a planar structure with three Al atoms interacting with two C_(2)units.Whereas neutral Al_(3)C_(4)cluster has a C_(2v)symmetric V-shaped bent structure.The global minima structures of both Al_(4)C_(4)^(−) and neutral Al_(4)C_(4)are C_(2)h symmetry planar structures with four Al atoms interacting with the ends of two C_(2)units.Adaptive natural density partitioning analyses of Al_(n)C_(4)^(−)(n=2−4)clusters show that the interactions between the Al atoms and C_(2)units have bothσandπcharacters.